GENERAL INFO

Title: 000149602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1008.47663896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 0.9363 -0.0003 0.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
13.3436 -72.7586 -106.0753 0.5236 0.0059 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1008.47663882 Eh
Zero-point correction 0.210586 Eh
Thermal correction to Energy 0.223550 Eh
Thermal correction to Enthalpy 0.224494 Eh
Thermal correction to Gibbs Free Energy 0.171561 Eh
Sum of electronic and zero-point Energies -1008.266053 Eh
Sum of electronic and thermal Energies -1008.253089 Eh
Sum of electronic and thermal Enthalpies -1008.252145 Eh
Sum of electronic and thermal Free Energies -1008.305078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.2439 0.0002 0.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
13.3467 -72.9320 -106.0752 0.0038 -0.0059 0.0025

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