GENERAL INFO

Title: 000261495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3S
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: -1195.25703066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5096 5.6997 0.6121 7.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9989 -117.0179 -113.9184 0.2701 4.1057 2.8941

JOB |

Energies

Energy Value Units
SCF Done: -1195.25709304 Eh
Zero-point correction 0.195939 Eh
Thermal correction to Energy 0.212794 Eh
Thermal correction to Enthalpy 0.213738 Eh
Thermal correction to Gibbs Free Energy 0.150852 Eh
Sum of electronic and zero-point Energies -1195.061154 Eh
Sum of electronic and thermal Energies -1195.044299 Eh
Sum of electronic and thermal Enthalpies -1195.043355 Eh
Sum of electronic and thermal Free Energies -1195.106241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1666 -5.0136 1.1648 7.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5405 -114.0244 -113.4671 0.2963 -4.3317 -1.9422

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