GENERAL INFO

Title: 000206704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6O
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: -674.388605345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9224 -2.3027 -0.0001 6.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5485 -87.4555 -83.1030 13.0173 0.0005 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -674.388604288 Eh
Zero-point correction 0.160421 Eh
Thermal correction to Energy 0.172938 Eh
Thermal correction to Enthalpy 0.173883 Eh
Thermal correction to Gibbs Free Energy 0.121451 Eh
Sum of electronic and zero-point Energies -674.228184 Eh
Sum of electronic and thermal Energies -674.215666 Eh
Sum of electronic and thermal Enthalpies -674.214722 Eh
Sum of electronic and thermal Free Energies -674.267154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9133 -2.3260 0.0001 6.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2487 -87.4352 -83.1029 -12.6975 0.0033 -0.0002

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