GENERAL INFO

Title: 000042651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 O 3 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: -1150.10055922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0610 -3.9094 -0.0018 8.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0061 -98.1063 -100.5741 -13.2688 -0.0053 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1150.10056449 Eh
Zero-point correction 0.142794 Eh
Thermal correction to Energy 0.156967 Eh
Thermal correction to Enthalpy 0.157911 Eh
Thermal correction to Gibbs Free Energy 0.098168 Eh
Sum of electronic and zero-point Energies -1149.957771 Eh
Sum of electronic and thermal Energies -1149.943598 Eh
Sum of electronic and thermal Enthalpies -1149.942653 Eh
Sum of electronic and thermal Free Energies -1150.002396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2633 -3.4612 0.0034 8.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4503 -100.7850 -100.5738 11.5172 -0.0074 0.0036

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