GENERAL INFO

Title: 000276776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O2S
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: -1152.12381091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5666 0.3065 -2.9169 4.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1170 -112.4466 -109.1759 -1.8872 -19.3673 1.0897

JOB |

Energies

Energy Value Units
SCF Done: -1152.12381348 Eh
Zero-point correction 0.167815 Eh
Thermal correction to Energy 0.185087 Eh
Thermal correction to Enthalpy 0.186032 Eh
Thermal correction to Gibbs Free Energy 0.120060 Eh
Sum of electronic and zero-point Energies -1151.955998 Eh
Sum of electronic and thermal Energies -1151.938726 Eh
Sum of electronic and thermal Enthalpies -1151.937782 Eh
Sum of electronic and thermal Free Energies -1152.003754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6090 0.3246 2.8623 4.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3059 -112.4743 -109.8940 2.5023 -18.5181 -0.9246

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