GENERAL INFO

Title: 000285711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3S
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: -1234.70690831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1995 -0.8805 -0.4306 3.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0242 -112.3600 -119.1704 22.6771 -1.0930 -2.3999

JOB |

Energies

Energy Value Units
SCF Done: -1234.70691246 Eh
Zero-point correction 0.229508 Eh
Thermal correction to Energy 0.246833 Eh
Thermal correction to Enthalpy 0.247777 Eh
Thermal correction to Gibbs Free Energy 0.180788 Eh
Sum of electronic and zero-point Energies -1234.477405 Eh
Sum of electronic and thermal Energies -1234.460080 Eh
Sum of electronic and thermal Enthalpies -1234.459136 Eh
Sum of electronic and thermal Free Energies -1234.526125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 1.1201 -0.4407 3.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6711 -115.8139 -119.4630 22.7870 -0.8455 1.2725

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