GENERAL INFO

Title: 000070096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 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: -666.718653426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.2117 0.0024 0.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2926 -56.4777 -50.9330 0.0069 -5.4935 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -666.718647857 Eh
Zero-point correction 0.164329 Eh
Thermal correction to Energy 0.175058 Eh
Thermal correction to Enthalpy 0.176002 Eh
Thermal correction to Gibbs Free Energy 0.126495 Eh
Sum of electronic and zero-point Energies -666.554319 Eh
Sum of electronic and thermal Energies -666.543590 Eh
Sum of electronic and thermal Enthalpies -666.542646 Eh
Sum of electronic and thermal Free Energies -666.592153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.2117 0.0022 0.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9243 -56.4368 -51.3014 -0.0027 4.8896 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License