GENERAL INFO

Title: 000293015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2S
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: -895.082736415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 -1.7016 -0.1123 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5006 -79.8797 -88.9047 -2.5732 -0.5112 -2.5045

JOB |

Energies

Energy Value Units
SCF Done: -895.082735291 Eh
Zero-point correction 0.200097 Eh
Thermal correction to Energy 0.212532 Eh
Thermal correction to Enthalpy 0.213476 Eh
Thermal correction to Gibbs Free Energy 0.160998 Eh
Sum of electronic and zero-point Energies -894.882638 Eh
Sum of electronic and thermal Energies -894.870204 Eh
Sum of electronic and thermal Enthalpies -894.869260 Eh
Sum of electronic and thermal Free Energies -894.921738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0303 -1.5995 0.4029 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8260 -79.4342 -89.4528 1.5228 -1.3348 0.9464

Report data Creative Commons License
This HTML file Creative Commons License