GENERAL INFO

Title: 000038285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 S 2
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: -1277.03165416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 0.9454 -1.1611 1.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2541 -100.1589 -98.3206 -2.6797 3.1634 -2.9543

JOB |

Energies

Energy Value Units
SCF Done: -1277.03167606 Eh
Zero-point correction 0.211052 Eh
Thermal correction to Energy 0.225314 Eh
Thermal correction to Enthalpy 0.226258 Eh
Thermal correction to Gibbs Free Energy 0.169834 Eh
Sum of electronic and zero-point Energies -1276.820624 Eh
Sum of electronic and thermal Energies -1276.806362 Eh
Sum of electronic and thermal Enthalpies -1276.805418 Eh
Sum of electronic and thermal Free Energies -1276.861842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6168 1.4570 0.0170 1.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0390 -95.8025 -102.3216 -2.7546 -0.0237 -0.0138

Report data Creative Commons License
This HTML file Creative Commons License