GENERAL INFO

Title: 000138077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -660.707839350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8022 -1.5838 0.0001 2.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4597 -40.9297 -48.0736 -3.5272 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -660.707823465 Eh
Zero-point correction 0.051626 Eh
Thermal correction to Energy 0.057467 Eh
Thermal correction to Enthalpy 0.058411 Eh
Thermal correction to Gibbs Free Energy 0.021408 Eh
Sum of electronic and zero-point Energies -660.656198 Eh
Sum of electronic and thermal Energies -660.650356 Eh
Sum of electronic and thermal Enthalpies -660.649412 Eh
Sum of electronic and thermal Free Energies -660.686416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9721 -1.3666 -0.0001 2.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9383 -42.2631 -48.0738 5.1662 -0.0002 -0.0001

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