GENERAL INFO

Title: cyclosulfamuron_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431475
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: -1782.96221140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1497 -1.0727 1.9481 9.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2297 -168.9632 -177.1894 14.2625 -6.8762 -1.1580

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221140 Eh
Zero-point correction 0.366933 Eh
Thermal correction to Energy 0.393447 Eh
Thermal correction to Enthalpy 0.394391 Eh
Thermal correction to Gibbs Free Energy 0.310477 Eh
Sum of electronic and zero-point Energies -1782.595279 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 -1782.651735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1497 -1.0727 1.9481 9.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2297 -168.9632 -177.1894 14.2625 -6.8762 -1.1580

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221140 Eh

Energy Value Units
HF -1782.9622114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1497 -1.0727 1.9481 9.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2296 -168.9632 -177.1894 14.2625 -6.8762 -1.1580

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221140 Eh

Energy Value Units
HF -1782.9622114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1497 -1.0727 1.9481 9.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2297 -168.9632 -177.1894 14.2625 -6.8762 -1.1580

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1783.11821086 Eh

Energy Value Units
HF -1783.1182109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9545 -1.1650 1.9003 9.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3849 -167.9115 -176.1976 13.5655 -6.6203 -1.0851

Report data Creative Commons License
This HTML file Creative Commons License