GENERAL INFO

Title: 000081600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 S 2
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: -1267.42393774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7415 -0.1379 1.6810 6.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5227 -84.9026 -95.7125 -12.6705 11.9272 3.8874

JOB |

Energies

Energy Value Units
SCF Done: -1267.42391625 Eh
Zero-point correction 0.115370 Eh
Thermal correction to Energy 0.127281 Eh
Thermal correction to Enthalpy 0.128225 Eh
Thermal correction to Gibbs Free Energy 0.075443 Eh
Sum of electronic and zero-point Energies -1267.308546 Eh
Sum of electronic and thermal Energies -1267.296636 Eh
Sum of electronic and thermal Enthalpies -1267.295692 Eh
Sum of electronic and thermal Free Energies -1267.348474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6648 0.3042 -1.9439 6.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2183 -85.2708 -97.6939 10.0406 -12.8484 3.5894

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