GENERAL INFO

Title: 000002209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -1101.56992358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4570 -4.7581 -1.5073 6.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9948 -69.6503 -68.5688 10.3506 3.6655 -0.9911

JOB |

Energies

Energy Value Units
SCF Done: -1101.56988601 Eh
Zero-point correction 0.151337 Eh
Thermal correction to Energy 0.161728 Eh
Thermal correction to Enthalpy 0.162672 Eh
Thermal correction to Gibbs Free Energy 0.114627 Eh
Sum of electronic and zero-point Energies -1101.418549 Eh
Sum of electronic and thermal Energies -1101.408158 Eh
Sum of electronic and thermal Enthalpies -1101.407214 Eh
Sum of electronic and thermal Free Energies -1101.455259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7217 -4.7813 0.3886 6.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5444 -67.2635 -68.0042 -8.4952 1.5981 -0.1941

Report data Creative Commons License
This HTML file Creative Commons License