GENERAL INFO

Title: 000027947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -742.859295700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 6.0151 0.7744 6.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2059 -70.2220 -64.0742 0.0114 0.0042 -1.0182

JOB |

Energies

Energy Value Units
SCF Done: -742.859274937 Eh
Zero-point correction 0.178272 Eh
Thermal correction to Energy 0.187582 Eh
Thermal correction to Enthalpy 0.188526 Eh
Thermal correction to Gibbs Free Energy 0.143264 Eh
Sum of electronic and zero-point Energies -742.681003 Eh
Sum of electronic and thermal Energies -742.671693 Eh
Sum of electronic and thermal Enthalpies -742.670749 Eh
Sum of electronic and thermal Free Energies -742.716011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0484 -0.0157 0.4502 6.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6095 -54.2059 -63.9653 0.0391 -0.4698 0.0017

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