GENERAL INFO

Title: 000095960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 O 8 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: -1677.79213049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 2.0058 -0.0010 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1226 -180.2887 -152.1697 -0.0026 -8.4250 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1677.79212847 Eh
Zero-point correction 0.182814 Eh
Thermal correction to Energy 0.204395 Eh
Thermal correction to Enthalpy 0.205339 Eh
Thermal correction to Gibbs Free Energy 0.128554 Eh
Sum of electronic and zero-point Energies -1677.609315 Eh
Sum of electronic and thermal Energies -1677.587734 Eh
Sum of electronic and thermal Enthalpies -1677.586789 Eh
Sum of electronic and thermal Free Energies -1677.663574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.0058 -0.0007 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7433 -179.7003 -151.5494 -0.0011 -6.4874 0.0004

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