GENERAL INFO

Title: 000101381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 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: -847.397960679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 8.9559 -0.0002 8.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3525 -76.1531 -73.9004 -0.0005 0.0064 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -847.397960679 Eh
Zero-point correction 0.094140 Eh
Thermal correction to Energy 0.105065 Eh
Thermal correction to Enthalpy 0.106009 Eh
Thermal correction to Gibbs Free Energy 0.057572 Eh
Sum of electronic and zero-point Energies -847.303820 Eh
Sum of electronic and thermal Energies -847.292896 Eh
Sum of electronic and thermal Enthalpies -847.291952 Eh
Sum of electronic and thermal Free Energies -847.340388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -8.9559 0.0002 8.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3525 -82.4616 -73.9004 0.0013 -0.0017 -0.0003

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