GENERAL INFO

Title: 000039677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 6
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: -600.477235697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6873 0.5863 -0.0003 1.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5175 -60.0131 -79.4967 4.7726 0.0005 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -600.477248605 Eh
Zero-point correction 0.178151 Eh
Thermal correction to Energy 0.190152 Eh
Thermal correction to Enthalpy 0.191096 Eh
Thermal correction to Gibbs Free Energy 0.140726 Eh
Sum of electronic and zero-point Energies -600.299097 Eh
Sum of electronic and thermal Energies -600.287097 Eh
Sum of electronic and thermal Enthalpies -600.286153 Eh
Sum of electronic and thermal Free Energies -600.336523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7428 -0.3912 0.0003 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3517 -61.2118 -79.4975 -5.8478 -0.0004 -0.0011

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