GENERAL INFO

Title: 000295921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2OS
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: -892.867744933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2647 -0.6019 -0.0279 3.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7927 -65.1663 -81.1733 3.6240 0.5738 1.3200

JOB |

Energies

Energy Value Units
SCF Done: -892.867760799 Eh
Zero-point correction 0.166304 Eh
Thermal correction to Energy 0.178242 Eh
Thermal correction to Enthalpy 0.179187 Eh
Thermal correction to Gibbs Free Energy 0.126828 Eh
Sum of electronic and zero-point Energies -892.701457 Eh
Sum of electronic and thermal Energies -892.689518 Eh
Sum of electronic and thermal Enthalpies -892.688574 Eh
Sum of electronic and thermal Free Energies -892.740933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1868 -0.9295 0.0073 3.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8252 -64.9396 -81.2781 0.9290 0.0299 0.0091

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