GENERAL INFO

Title: 000275666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2OS
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: -894.091958370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0883 -6.4112 0.7594 7.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1253 -87.8440 -76.3348 -10.6656 -3.4446 -0.7702

JOB |

Energies

Energy Value Units
SCF Done: -894.091935218 Eh
Zero-point correction 0.191092 Eh
Thermal correction to Energy 0.204052 Eh
Thermal correction to Enthalpy 0.204997 Eh
Thermal correction to Gibbs Free Energy 0.150998 Eh
Sum of electronic and zero-point Energies -893.900843 Eh
Sum of electronic and thermal Energies -893.887883 Eh
Sum of electronic and thermal Enthalpies -893.886939 Eh
Sum of electronic and thermal Free Energies -893.940937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7130 -5.9573 -0.8307 7.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7852 -87.9536 -76.1807 12.2235 -2.6759 0.6454

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