GENERAL INFO

Title: 000274308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2S
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: -1120.32195227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6627 0.3498 -0.1929 3.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7415 -111.0330 -104.3782 0.8789 -2.0029 -7.3070

JOB |

Energies

Energy Value Units
SCF Done: -1120.32195104 Eh
Zero-point correction 0.199290 Eh
Thermal correction to Energy 0.213419 Eh
Thermal correction to Enthalpy 0.214363 Eh
Thermal correction to Gibbs Free Energy 0.157304 Eh
Sum of electronic and zero-point Energies -1120.122662 Eh
Sum of electronic and thermal Energies -1120.108532 Eh
Sum of electronic and thermal Enthalpies -1120.107588 Eh
Sum of electronic and thermal Free Energies -1120.164647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6516 -0.4412 -0.2128 3.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3163 -112.2181 -103.1171 1.6255 1.5829 6.6138

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