GENERAL INFO

Title: 000253132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2S
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: -742.851478222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 0.4592 0.6087 1.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6693 -65.4843 -64.6663 3.9730 0.9235 1.9619

JOB |

Energies

Energy Value Units
SCF Done: -742.851493301 Eh
Zero-point correction 0.176377 Eh
Thermal correction to Energy 0.186964 Eh
Thermal correction to Enthalpy 0.187908 Eh
Thermal correction to Gibbs Free Energy 0.139573 Eh
Sum of electronic and zero-point Energies -742.675117 Eh
Sum of electronic and thermal Energies -742.664529 Eh
Sum of electronic and thermal Enthalpies -742.663585 Eh
Sum of electronic and thermal Free Energies -742.711920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6994 -0.3424 0.6954 1.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8658 -66.1050 -63.8826 4.1875 -1.7812 -1.5420

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