GENERAL INFO

Title: 000295875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4OS
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: -964.278113905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 -0.7518 0.0137 1.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0511 -79.7747 -86.7581 -19.6617 -0.3351 0.4179

JOB |

Energies

Energy Value Units
SCF Done: -964.278114359 Eh
Zero-point correction 0.174741 Eh
Thermal correction to Energy 0.188038 Eh
Thermal correction to Enthalpy 0.188982 Eh
Thermal correction to Gibbs Free Energy 0.133187 Eh
Sum of electronic and zero-point Energies -964.103374 Eh
Sum of electronic and thermal Energies -964.090076 Eh
Sum of electronic and thermal Enthalpies -964.089132 Eh
Sum of electronic and thermal Free Energies -964.144927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0901 0.7531 0.0122 1.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4366 -79.7018 -86.7651 -19.3743 0.0226 -0.0234

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