GENERAL INFO

Title: 000190743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 1 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: -889.315255453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4831 1.6082 -0.0732 4.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2545 -72.5993 -77.4287 0.5515 -0.2009 -0.4926

JOB |

Energies

Energy Value Units
SCF Done: -889.315295478 Eh
Zero-point correction 0.102785 Eh
Thermal correction to Energy 0.112294 Eh
Thermal correction to Enthalpy 0.113238 Eh
Thermal correction to Gibbs Free Energy 0.066932 Eh
Sum of electronic and zero-point Energies -889.212511 Eh
Sum of electronic and thermal Energies -889.203002 Eh
Sum of electronic and thermal Enthalpies -889.202057 Eh
Sum of electronic and thermal Free Energies -889.248364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3351 -1.9734 -0.0035 4.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1850 -71.8391 -77.4853 0.0437 0.0023 -0.0082

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