GENERAL INFO

Title: 000276768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N7O2
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: -845.383441087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4858 1.9601 -1.3418 9.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2357 -112.4227 -91.6701 -2.1274 -6.8344 4.8531

JOB |

Energies

Energy Value Units
SCF Done: -845.383460591 Eh
Zero-point correction 0.232541 Eh
Thermal correction to Energy 0.249779 Eh
Thermal correction to Enthalpy 0.250723 Eh
Thermal correction to Gibbs Free Energy 0.187526 Eh
Sum of electronic and zero-point Energies -845.150919 Eh
Sum of electronic and thermal Energies -845.133682 Eh
Sum of electronic and thermal Enthalpies -845.132738 Eh
Sum of electronic and thermal Free Energies -845.195935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5214 2.2088 0.3106 9.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3822 -104.3907 -98.5657 4.8742 -7.4198 -11.1652

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