GENERAL INFO

Title: 000095844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5 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: -1283.65377322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3006 -5.9179 -2.1530 8.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8782 -125.6571 -110.7955 2.4503 15.2838 1.9762

JOB |

Energies

Energy Value Units
SCF Done: -1283.65377031 Eh
Zero-point correction 0.201635 Eh
Thermal correction to Energy 0.218029 Eh
Thermal correction to Enthalpy 0.218974 Eh
Thermal correction to Gibbs Free Energy 0.154133 Eh
Sum of electronic and zero-point Energies -1283.452135 Eh
Sum of electronic and thermal Energies -1283.435741 Eh
Sum of electronic and thermal Enthalpies -1283.434797 Eh
Sum of electronic and thermal Free Energies -1283.499637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7442 -2.2807 -5.3542 8.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6554 -122.8534 -115.6913 -8.0631 13.9562 -6.5277

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