GENERAL INFO

Title: 000266033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O4
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: -983.168114736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 1.0862 0.0012 1.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2836 -131.0511 -112.6656 0.1986 17.0755 0.0775

JOB |

Energies

Energy Value Units
SCF Done: -983.168112238 Eh
Zero-point correction 0.237307 Eh
Thermal correction to Energy 0.255059 Eh
Thermal correction to Enthalpy 0.256003 Eh
Thermal correction to Gibbs Free Energy 0.187694 Eh
Sum of electronic and zero-point Energies -982.930805 Eh
Sum of electronic and thermal Energies -982.913053 Eh
Sum of electronic and thermal Enthalpies -982.912109 Eh
Sum of electronic and thermal Free Energies -982.980419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.0862 -0.0020 1.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7388 -131.3727 -112.2095 0.0048 17.4840 0.0021

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