GENERAL INFO

Title: 000256514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162715
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: -1195.21490243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 1.6575 1.6786 2.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0375 -107.8482 -112.1700 -26.8344 -2.0830 -1.4388

JOB |

Energies

Energy Value Units
SCF Done: -1195.21488783 Eh
Zero-point correction 0.196420 Eh
Thermal correction to Energy 0.213324 Eh
Thermal correction to Enthalpy 0.214268 Eh
Thermal correction to Gibbs Free Energy 0.150143 Eh
Sum of electronic and zero-point Energies -1195.018468 Eh
Sum of electronic and thermal Energies -1195.001564 Eh
Sum of electronic and thermal Enthalpies -1195.000619 Eh
Sum of electronic and thermal Free Energies -1195.064745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5255 -0.3357 -2.3463 2.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9312 -108.0074 -112.6849 20.2417 17.5212 1.0090

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