GENERAL INFO

Title: 000220035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128441
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: -894.039405275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7542 0.0054 -0.0328 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7489 -82.4379 -97.7856 8.1074 26.1125 -6.8072

JOB |

Energies

Energy Value Units
SCF Done: -894.039362191 Eh
Zero-point correction 0.188439 Eh
Thermal correction to Energy 0.202875 Eh
Thermal correction to Enthalpy 0.203819 Eh
Thermal correction to Gibbs Free Energy 0.143185 Eh
Sum of electronic and zero-point Energies -893.850923 Eh
Sum of electronic and thermal Energies -893.836487 Eh
Sum of electronic and thermal Enthalpies -893.835543 Eh
Sum of electronic and thermal Free Energies -893.896178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5148 -1.3187 0.0712 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3636 -80.0351 -80.4783 -25.5758 5.9924 1.4907

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