GENERAL INFO

Title: 000244098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4OS
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: -965.407582139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7063 4.6593 -0.6673 4.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7455 -90.5589 -84.8901 6.2667 -1.1408 0.5824

JOB |

Energies

Energy Value Units
SCF Done: -965.407606466 Eh
Zero-point correction 0.194829 Eh
Thermal correction to Energy 0.209714 Eh
Thermal correction to Enthalpy 0.210658 Eh
Thermal correction to Gibbs Free Energy 0.152766 Eh
Sum of electronic and zero-point Energies -965.212777 Eh
Sum of electronic and thermal Energies -965.197893 Eh
Sum of electronic and thermal Enthalpies -965.196948 Eh
Sum of electronic and thermal Free Energies -965.254840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1844 -4.7554 0.0235 4.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4075 -92.9677 -84.8467 3.5993 0.0952 -0.0776

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