GENERAL INFO

Title: cyclosulfamuron_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431476
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: -1782.96221139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1477 -1.0713 1.9505 9.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2289 -168.9643 -177.1854 14.2614 -6.8766 -1.1602

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221139 Eh
Zero-point correction 0.366931 Eh
Thermal correction to Energy 0.393447 Eh
Thermal correction to Enthalpy 0.394391 Eh
Thermal correction to Gibbs Free Energy 0.310469 Eh
Sum of electronic and zero-point Energies -1782.595280 Eh
Sum of electronic and thermal Energies -1782.568765 Eh
Sum of electronic and thermal Enthalpies -1782.567820 Eh
Sum of electronic and thermal Free Energies -1782.651742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1477 -1.0713 1.9505 9.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2289 -168.9643 -177.1854 14.2614 -6.8766 -1.1603

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221139 Eh

Energy Value Units
HF -1782.9622114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1477 -1.0713 1.9505 9.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2289 -168.9643 -177.1854 14.2614 -6.8766 -1.1603

JOB |

Energies

Energy Value Units
SCF Done: -1782.96221139 Eh

Energy Value Units
HF -1782.9622114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1477 -1.0713 1.9505 9.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2289 -168.9643 -177.1854 14.2614 -6.8766 -1.1603

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1783.11821247 Eh

Energy Value Units
HF -1783.1182125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9525 -1.1638 1.9027 9.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3842 -167.9127 -176.1936 13.5643 -6.6205 -1.0873

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