GENERAL INFO

Title: 000277900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3S
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: -1196.38904647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6258 5.6277 -1.3879 5.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8343 -114.0467 -113.2215 -13.6293 3.9718 10.6053

JOB |

Energies

Energy Value Units
SCF Done: -1196.38899887 Eh
Zero-point correction 0.217075 Eh
Thermal correction to Energy 0.234329 Eh
Thermal correction to Enthalpy 0.235273 Eh
Thermal correction to Gibbs Free Energy 0.168349 Eh
Sum of electronic and zero-point Energies -1196.171924 Eh
Sum of electronic and thermal Energies -1196.154670 Eh
Sum of electronic and thermal Enthalpies -1196.153726 Eh
Sum of electronic and thermal Free Energies -1196.220649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 5.5373 -1.8187 5.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6968 -113.1746 -114.9868 -10.8493 3.7704 10.9022

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