GENERAL INFO

Title: 000145853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -971.198660246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4593 1.2201 3.2680 4.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2093 -87.1324 -94.2657 -1.9055 -1.5293 -0.9858

JOB |

Energies

Energy Value Units
SCF Done: -971.198606259 Eh
Zero-point correction 0.211401 Eh
Thermal correction to Energy 0.225514 Eh
Thermal correction to Enthalpy 0.226458 Eh
Thermal correction to Gibbs Free Energy 0.168958 Eh
Sum of electronic and zero-point Energies -970.987205 Eh
Sum of electronic and thermal Energies -970.973092 Eh
Sum of electronic and thermal Enthalpies -970.972148 Eh
Sum of electronic and thermal Free Energies -971.029649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7921 -2.1603 2.3994 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7324 -91.0017 -89.5910 0.1860 -0.9216 3.0488

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