GENERAL INFO

Title: 000274311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2OS
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: -1045.16749377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2510 0.5507 -0.3336 2.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8751 -108.9732 -103.3901 -8.8279 0.9369 1.0314

JOB |

Energies

Energy Value Units
SCF Done: -1045.16752368 Eh
Zero-point correction 0.195237 Eh
Thermal correction to Energy 0.207380 Eh
Thermal correction to Enthalpy 0.208325 Eh
Thermal correction to Gibbs Free Energy 0.156378 Eh
Sum of electronic and zero-point Energies -1044.972287 Eh
Sum of electronic and thermal Energies -1044.960143 Eh
Sum of electronic and thermal Enthalpies -1044.959199 Eh
Sum of electronic and thermal Free Energies -1045.011146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2121 -0.7172 0.2713 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6081 -110.2557 -103.2617 6.4760 -0.8813 0.7179

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