GENERAL INFO

Title: 000090185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 3
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: -755.718744579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0210 -3.8004 -0.2621 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0972 -97.7353 -85.6685 19.0363 0.3317 3.7014

JOB |

Energies

Energy Value Units
SCF Done: -755.718733724 Eh
Zero-point correction 0.208918 Eh
Thermal correction to Energy 0.223943 Eh
Thermal correction to Enthalpy 0.224887 Eh
Thermal correction to Gibbs Free Energy 0.165737 Eh
Sum of electronic and zero-point Energies -755.509815 Eh
Sum of electronic and thermal Energies -755.494791 Eh
Sum of electronic and thermal Enthalpies -755.493847 Eh
Sum of electronic and thermal Free Energies -755.552997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7550 -3.4902 0.5426 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8051 -115.1321 -85.4852 2.4855 2.6992 0.1639

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