GENERAL INFO

Title: 000064035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 1 S 1
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: -1160.52171420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 -2.5384 0.1132 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4687 -116.6885 -113.2100 0.0717 0.1808 -0.0950

JOB |

Energies

Energy Value Units
SCF Done: -1160.52170849 Eh
Zero-point correction 0.232276 Eh
Thermal correction to Energy 0.248565 Eh
Thermal correction to Enthalpy 0.249509 Eh
Thermal correction to Gibbs Free Energy 0.186754 Eh
Sum of electronic and zero-point Energies -1160.289432 Eh
Sum of electronic and thermal Energies -1160.273143 Eh
Sum of electronic and thermal Enthalpies -1160.272199 Eh
Sum of electronic and thermal Free Energies -1160.334955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0518 2.5403 0.0258 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4823 -117.5073 -113.2274 0.5616 0.0352 -0.0085

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