GENERAL INFO

Title: 000168063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -971.409652482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1621 -2.6122 0.8870 2.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2456 -99.4300 -85.1326 8.7477 -5.0749 2.6478

JOB |

Energies

Energy Value Units
SCF Done: -971.409652874 Eh
Zero-point correction 0.224538 Eh
Thermal correction to Energy 0.239373 Eh
Thermal correction to Enthalpy 0.240317 Eh
Thermal correction to Gibbs Free Energy 0.180816 Eh
Sum of electronic and zero-point Energies -971.185115 Eh
Sum of electronic and thermal Energies -971.170280 Eh
Sum of electronic and thermal Enthalpies -971.169336 Eh
Sum of electronic and thermal Free Energies -971.228837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 -2.4776 1.1508 2.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2820 -94.0595 -89.0515 -10.3228 1.6448 6.6955

Report data Creative Commons License
This HTML file Creative Commons License