GENERAL INFO

Title: 000282470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191217
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: -982.954796228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1502 -2.0071 0.0767 10.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0190 -127.7061 -113.5518 -3.6421 1.5329 1.4105

JOB |

Energies

Energy Value Units
SCF Done: -982.954789422 Eh
Zero-point correction 0.235076 Eh
Thermal correction to Energy 0.252127 Eh
Thermal correction to Enthalpy 0.253071 Eh
Thermal correction to Gibbs Free Energy 0.188268 Eh
Sum of electronic and zero-point Energies -982.719713 Eh
Sum of electronic and thermal Energies -982.702663 Eh
Sum of electronic and thermal Enthalpies -982.701718 Eh
Sum of electronic and thermal Free Energies -982.766521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1454 -2.0231 -0.1736 10.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3114 -127.6763 -113.3715 4.0978 0.8726 -0.2638

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