GENERAL INFO

Title: 000228235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142517
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: -894.102889752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4357 -3.1961 0.7911 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8797 -82.8778 -75.0099 -2.7064 -6.9177 4.3116

JOB |

Energies

Energy Value Units
SCF Done: -894.102918836 Eh
Zero-point correction 0.192167 Eh
Thermal correction to Energy 0.205234 Eh
Thermal correction to Enthalpy 0.206178 Eh
Thermal correction to Gibbs Free Energy 0.149902 Eh
Sum of electronic and zero-point Energies -893.910752 Eh
Sum of electronic and thermal Energies -893.897685 Eh
Sum of electronic and thermal Enthalpies -893.896741 Eh
Sum of electronic and thermal Free Energies -893.953017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6759 -2.9483 1.1839 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6850 -81.3657 -77.8818 -4.3221 -6.0677 5.4742

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