GENERAL INFO

Title: 000140435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -736.809211355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3393 -0.0042 -0.0003 6.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3338 -61.0347 -59.1623 0.0020 -0.0005 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -736.809211355 Eh
Zero-point correction 0.062304 Eh
Thermal correction to Energy 0.069987 Eh
Thermal correction to Enthalpy 0.070931 Eh
Thermal correction to Gibbs Free Energy 0.029315 Eh
Sum of electronic and zero-point Energies -736.746908 Eh
Sum of electronic and thermal Energies -736.739224 Eh
Sum of electronic and thermal Enthalpies -736.738280 Eh
Sum of electronic and thermal Free Energies -736.779896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3393 -0.0003 -0.0001 6.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3050 -61.0347 -59.1623 0.0001 -0.0004 -0.0014

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