GENERAL INFO

Title: 000156499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 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: -566.286712263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7438 -3.5406 -0.0014 3.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2579 -66.4847 -72.5979 -16.1874 0.0045 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -566.286701965 Eh
Zero-point correction 0.171305 Eh
Thermal correction to Energy 0.181306 Eh
Thermal correction to Enthalpy 0.182250 Eh
Thermal correction to Gibbs Free Energy 0.135604 Eh
Sum of electronic and zero-point Energies -566.115397 Eh
Sum of electronic and thermal Energies -566.105396 Eh
Sum of electronic and thermal Enthalpies -566.104452 Eh
Sum of electronic and thermal Free Energies -566.151098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5821 -3.6158 0.0014 3.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7041 -67.8702 -72.5980 15.3304 0.0036 0.0016

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