GENERAL INFO

Title: 000090373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57409
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: -1160.49773840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2059 1.8265 -0.4744 6.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2454 -111.4746 -113.3472 10.9419 -1.5048 0.6696

JOB |

Energies

Energy Value Units
SCF Done: -1160.49770485 Eh
Zero-point correction 0.232674 Eh
Thermal correction to Energy 0.248535 Eh
Thermal correction to Enthalpy 0.249479 Eh
Thermal correction to Gibbs Free Energy 0.187093 Eh
Sum of electronic and zero-point Energies -1160.265031 Eh
Sum of electronic and thermal Energies -1160.249170 Eh
Sum of electronic and thermal Enthalpies -1160.248226 Eh
Sum of electronic and thermal Free Energies -1160.310612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8405 -4.3186 0.0180 6.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4025 -110.3508 -113.1901 9.3513 -0.0175 0.1471

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