GENERAL INFO

Title: 000018990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 6
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: -1132.06988757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0005 -0.0110 -0.0074 2.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0794 -164.2215 -127.5294 0.3825 0.1130 2.0605

JOB |

Energies

Energy Value Units
SCF Done: -1132.06979213 Eh
Zero-point correction 0.218989 Eh
Thermal correction to Energy 0.238619 Eh
Thermal correction to Enthalpy 0.239563 Eh
Thermal correction to Gibbs Free Energy 0.170080 Eh
Sum of electronic and zero-point Energies -1131.850803 Eh
Sum of electronic and thermal Energies -1131.831173 Eh
Sum of electronic and thermal Enthalpies -1131.830229 Eh
Sum of electronic and thermal Free Energies -1131.899712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9999 0.0007 0.0015 1.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6934 -163.3733 -128.3826 0.0004 0.0046 -5.9006

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