GENERAL INFO

Title: 000270276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3S
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: -794.567223712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8401 -1.5170 0.1891 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9739 -68.0907 -67.6985 -9.1538 0.6850 0.3110

JOB |

Energies

Energy Value Units
SCF Done: -794.567243452 Eh
Zero-point correction 0.128139 Eh
Thermal correction to Energy 0.136582 Eh
Thermal correction to Enthalpy 0.137526 Eh
Thermal correction to Gibbs Free Energy 0.094703 Eh
Sum of electronic and zero-point Energies -794.439104 Eh
Sum of electronic and thermal Energies -794.430661 Eh
Sum of electronic and thermal Enthalpies -794.429717 Eh
Sum of electronic and thermal Free Energies -794.472540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7132 1.5827 0.1718 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9061 -65.9848 -67.6914 -10.3592 -0.5714 -0.2307

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