GENERAL INFO

Title: cyclosulfamuron_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431478
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19N5O6S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1504 -1.0648 1.9471 9.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2492 -168.9371 -177.1903 -14.2413 6.8750 -1.1625

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221162 Eh
Zero-point correction 0.366933 Eh
Thermal correction to Energy 0.393448 Eh
Thermal correction to Enthalpy 0.394392 Eh
Thermal correction to Gibbs Free Energy 0.310476 Eh
Sum of electronic and zero-point Energies -1782.595278 Eh
Sum of electronic and thermal Energies -1782.568764 Eh
Sum of electronic and thermal Enthalpies -1782.567820 Eh
Sum of electronic and thermal Free Energies -1782.651736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1504 -1.0648 1.9471 9.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2492 -168.9371 -177.1903 -14.2413 6.8750 -1.1625

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221162 Eh

Energy Value Units
HF -1782.9622116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1504 -1.0648 1.9471 9.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2492 -168.9371 -177.1903 -14.2413 6.8750 -1.1625

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221162 Eh

Energy Value Units
HF -1782.9622116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1504 -1.0648 1.9471 9.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2492 -168.9371 -177.1903 -14.2413 6.8750 -1.1625

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1783.11821372 Eh

Energy Value Units
HF -1783.1182137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9552 -1.1574 1.8995 9.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4036 -167.8866 -176.1983 -13.5449 6.6190 -1.0897

Report data Creative Commons License
This HTML file Creative Commons License