GENERAL INFO

Title: 000143879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 N 6 O 2
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: -517.470271550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8528 3.6971 -0.0721 6.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8213 -45.3523 -52.5752 5.2062 2.5154 -2.3026

JOB |

Energies

Energy Value Units
SCF Done: -517.470272069 Eh
Zero-point correction 0.059609 Eh
Thermal correction to Energy 0.068476 Eh
Thermal correction to Enthalpy 0.069421 Eh
Thermal correction to Gibbs Free Energy 0.024308 Eh
Sum of electronic and zero-point Energies -517.410663 Eh
Sum of electronic and thermal Energies -517.401796 Eh
Sum of electronic and thermal Enthalpies -517.400852 Eh
Sum of electronic and thermal Free Energies -517.445964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6916 3.9410 0.0651 6.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3524 -45.3778 -52.1956 -4.6976 2.2029 2.3641

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