GENERAL INFO

Title: 000103500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1084.32160439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 3.0966 0.1542 3.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5881 -68.7817 -68.2419 -13.9772 5.9746 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1084.32163173 Eh
Zero-point correction 0.136304 Eh
Thermal correction to Energy 0.147253 Eh
Thermal correction to Enthalpy 0.148197 Eh
Thermal correction to Gibbs Free Energy 0.096719 Eh
Sum of electronic and zero-point Energies -1084.185328 Eh
Sum of electronic and thermal Energies -1084.174379 Eh
Sum of electronic and thermal Enthalpies -1084.173435 Eh
Sum of electronic and thermal Free Energies -1084.224913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6899 2.9065 0.8474 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1827 -60.8851 -68.0304 -13.6744 1.5236 -2.0398

Report data Creative Commons License
This HTML file Creative Commons License