GENERAL INFO

Title: 000043714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -972.367016754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0311 0.5633 0.0605 3.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4063 -97.5292 -93.9211 2.8605 -2.2443 0.9776

JOB |

Energies

Energy Value Units
SCF Done: -972.367005440 Eh
Zero-point correction 0.230225 Eh
Thermal correction to Energy 0.246003 Eh
Thermal correction to Enthalpy 0.246947 Eh
Thermal correction to Gibbs Free Energy 0.184413 Eh
Sum of electronic and zero-point Energies -972.136781 Eh
Sum of electronic and thermal Energies -972.121002 Eh
Sum of electronic and thermal Enthalpies -972.120058 Eh
Sum of electronic and thermal Free Energies -972.182593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0088 0.3711 0.5626 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1994 -94.3109 -96.3352 5.2667 2.1542 -1.6427

Report data Creative Commons License
This HTML file Creative Commons License