GENERAL INFO

Title: 000149430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 2 S 1
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: -1019.64320605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1136 1.9085 -0.3129 9.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4698 -85.9942 -88.0095 -1.9431 0.0052 -0.1576

JOB |

Energies

Energy Value Units
SCF Done: -1019.64323094 Eh
Zero-point correction 0.122210 Eh
Thermal correction to Energy 0.133593 Eh
Thermal correction to Enthalpy 0.134537 Eh
Thermal correction to Gibbs Free Energy 0.083085 Eh
Sum of electronic and zero-point Energies -1019.521020 Eh
Sum of electronic and thermal Energies -1019.509638 Eh
Sum of electronic and thermal Enthalpies -1019.508693 Eh
Sum of electronic and thermal Free Energies -1019.560146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1521 1.7418 -0.0086 9.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6035 -85.7105 -88.0176 3.2592 0.0224 -0.0360

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