GENERAL INFO

Title: 000289352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O7
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: -982.521760197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5900 1.4040 -0.3385 4.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1338 -125.0424 -104.9994 5.4043 7.9424 -3.1326

JOB |

Energies

Energy Value Units
SCF Done: -982.521775071 Eh
Zero-point correction 0.173530 Eh
Thermal correction to Energy 0.190008 Eh
Thermal correction to Enthalpy 0.190952 Eh
Thermal correction to Gibbs Free Energy 0.125653 Eh
Sum of electronic and zero-point Energies -982.348245 Eh
Sum of electronic and thermal Energies -982.331767 Eh
Sum of electronic and thermal Enthalpies -982.330823 Eh
Sum of electronic and thermal Free Energies -982.396122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4817 -1.6875 0.4739 4.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0289 -126.0862 -104.5767 -4.7926 -7.1613 -2.0937

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