GENERAL INFO

Title: 000258610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3OS
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: -945.735087717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4707 -2.1790 -0.0002 7.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6526 -71.0077 -84.6023 -2.1846 0.0021 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -945.735082433 Eh
Zero-point correction 0.140142 Eh
Thermal correction to Energy 0.151575 Eh
Thermal correction to Enthalpy 0.152519 Eh
Thermal correction to Gibbs Free Energy 0.102621 Eh
Sum of electronic and zero-point Energies -945.594940 Eh
Sum of electronic and thermal Energies -945.583507 Eh
Sum of electronic and thermal Enthalpies -945.582563 Eh
Sum of electronic and thermal Free Energies -945.632461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4149 2.3618 0.0002 7.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0481 -70.8090 -84.6024 2.1432 -0.0007 0.0020

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