GENERAL INFO

Title: 000227334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2S
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: -1158.31274352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5067 1.4250 0.0787 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7317 -99.6313 -117.5379 -6.3283 -0.6077 -2.3903

JOB |

Energies

Energy Value Units
SCF Done: -1158.31273806 Eh
Zero-point correction 0.203712 Eh
Thermal correction to Energy 0.219195 Eh
Thermal correction to Enthalpy 0.220140 Eh
Thermal correction to Gibbs Free Energy 0.160165 Eh
Sum of electronic and zero-point Energies -1158.109026 Eh
Sum of electronic and thermal Energies -1158.093543 Eh
Sum of electronic and thermal Enthalpies -1158.092598 Eh
Sum of electronic and thermal Free Energies -1158.152573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3435 1.4742 -0.0551 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2805 -98.5508 -117.4292 7.0374 -1.0485 2.8399

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