GENERAL INFO

Title: 000015069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8973
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: -660.715518722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6057 -1.5383 -0.0006 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3032 -44.2363 -48.1460 3.0912 0.0023 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -660.715517894 Eh
Zero-point correction 0.051841 Eh
Thermal correction to Energy 0.057634 Eh
Thermal correction to Enthalpy 0.058578 Eh
Thermal correction to Gibbs Free Energy 0.021669 Eh
Sum of electronic and zero-point Energies -660.663677 Eh
Sum of electronic and thermal Energies -660.657884 Eh
Sum of electronic and thermal Enthalpies -660.656940 Eh
Sum of electronic and thermal Free Energies -660.693849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6986 -1.2256 0.0007 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5397 -44.1251 -48.1461 -3.4620 0.0037 -0.0013

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