GENERAL INFO

Title: 000267375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2OS
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: -854.871243487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5902 6.3278 0.4999 6.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5635 -76.7792 -73.8658 -8.0932 -1.8571 -1.1467

JOB |

Energies

Energy Value Units
SCF Done: -854.871252334 Eh
Zero-point correction 0.161757 Eh
Thermal correction to Energy 0.173322 Eh
Thermal correction to Enthalpy 0.174266 Eh
Thermal correction to Gibbs Free Energy 0.123636 Eh
Sum of electronic and zero-point Energies -854.709495 Eh
Sum of electronic and thermal Energies -854.697930 Eh
Sum of electronic and thermal Enthalpies -854.696986 Eh
Sum of electronic and thermal Free Energies -854.747616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 -6.3556 0.0098 6.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3668 -79.1740 -73.8605 10.2540 0.0362 -0.0494

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