GENERAL INFO

Title: 000230092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141102
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: -1196.62954080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3574 1.6898 -0.5789 1.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0474 -116.7282 -113.5873 0.5856 -15.3599 2.5200

JOB |

Energies

Energy Value Units
SCF Done: -1196.62949399 Eh
Zero-point correction 0.221587 Eh
Thermal correction to Energy 0.239376 Eh
Thermal correction to Enthalpy 0.240320 Eh
Thermal correction to Gibbs Free Energy 0.173234 Eh
Sum of electronic and zero-point Energies -1196.407907 Eh
Sum of electronic and thermal Energies -1196.390118 Eh
Sum of electronic and thermal Enthalpies -1196.389174 Eh
Sum of electronic and thermal Free Energies -1196.456260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5824 0.5239 -1.6441 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6439 -113.5636 -116.9635 -14.9278 -0.8264 4.2991

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