GENERAL INFO

Title: 000070347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 6 O 1
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: -674.449012673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3100 2.0537 0.3957 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2093 -79.8775 -82.8804 -11.0485 -1.8702 0.9402

JOB |

Energies

Energy Value Units
SCF Done: -674.449033647 Eh
Zero-point correction 0.162338 Eh
Thermal correction to Energy 0.174174 Eh
Thermal correction to Enthalpy 0.175118 Eh
Thermal correction to Gibbs Free Energy 0.124468 Eh
Sum of electronic and zero-point Energies -674.286696 Eh
Sum of electronic and thermal Energies -674.274859 Eh
Sum of electronic and thermal Enthalpies -674.273915 Eh
Sum of electronic and thermal Free Energies -674.324565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1495 2.2558 -0.0033 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7610 -78.3182 -83.0867 11.5575 0.0527 -0.0378

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