GENERAL INFO

Title: 000182144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -851.200697286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9709 -2.6657 0.0009 5.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9229 -75.7659 -70.6571 -9.2048 0.0000 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -851.200694389 Eh
Zero-point correction 0.096098 Eh
Thermal correction to Energy 0.104435 Eh
Thermal correction to Enthalpy 0.105379 Eh
Thermal correction to Gibbs Free Energy 0.062176 Eh
Sum of electronic and zero-point Energies -851.104597 Eh
Sum of electronic and thermal Energies -851.096259 Eh
Sum of electronic and thermal Enthalpies -851.095315 Eh
Sum of electronic and thermal Free Energies -851.138518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5465 -3.3387 0.0009 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3307 -78.7823 -70.6562 -7.0928 -0.0006 0.0016

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