GENERAL INFO

Title: 000228945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -930.015211372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 -9.9181 -0.1530 9.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2244 -82.2927 -76.4241 0.0885 4.4351 -0.7166

JOB |

Energies

Energy Value Units
SCF Done: -930.015211191 Eh
Zero-point correction 0.167494 Eh
Thermal correction to Energy 0.180065 Eh
Thermal correction to Enthalpy 0.181009 Eh
Thermal correction to Gibbs Free Energy 0.127331 Eh
Sum of electronic and zero-point Energies -929.847717 Eh
Sum of electronic and thermal Energies -929.835147 Eh
Sum of electronic and thermal Enthalpies -929.834202 Eh
Sum of electronic and thermal Free Energies -929.887881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -9.9195 0.0104 9.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0880 -79.4830 -76.5378 0.0083 4.4696 0.0133

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