GENERAL INFO

Title: 000036147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 8
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: -711.106572145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4958 -2.3135 0.0900 2.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3355 -69.3318 -94.0435 7.5039 -5.5029 -2.0120

JOB |

Energies

Energy Value Units
SCF Done: -711.106550058 Eh
Zero-point correction 0.210771 Eh
Thermal correction to Energy 0.225903 Eh
Thermal correction to Enthalpy 0.226847 Eh
Thermal correction to Gibbs Free Energy 0.168963 Eh
Sum of electronic and zero-point Energies -710.895779 Eh
Sum of electronic and thermal Energies -710.880647 Eh
Sum of electronic and thermal Enthalpies -710.879703 Eh
Sum of electronic and thermal Free Energies -710.937587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2286 -2.4677 -0.0052 2.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1175 -71.0457 -94.6512 -4.6580 -0.1645 -0.0617

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