GENERAL INFO

Title: 000243613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O6
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: -1057.12472763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4824 -2.9800 3.4649 7.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4170 -124.0790 -123.0426 -7.9202 12.3235 -8.6282

JOB |

Energies

Energy Value Units
SCF Done: -1057.12469668 Eh
Zero-point correction 0.229742 Eh
Thermal correction to Energy 0.249067 Eh
Thermal correction to Enthalpy 0.250011 Eh
Thermal correction to Gibbs Free Energy 0.178425 Eh
Sum of electronic and zero-point Energies -1056.894954 Eh
Sum of electronic and thermal Energies -1056.875630 Eh
Sum of electronic and thermal Enthalpies -1056.874686 Eh
Sum of electronic and thermal Free Energies -1056.946271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7934 -0.5258 -4.0595 7.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8719 -131.7614 -116.8407 -0.3696 16.6842 2.5998

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