GENERAL INFO

Title: 000096915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63886
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: -566.263707784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8512 -3.6697 0.0340 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8124 -70.1153 -72.4844 14.6888 -0.0859 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -566.263702961 Eh
Zero-point correction 0.172308 Eh
Thermal correction to Energy 0.182990 Eh
Thermal correction to Enthalpy 0.183934 Eh
Thermal correction to Gibbs Free Energy 0.133943 Eh
Sum of electronic and zero-point Energies -566.091395 Eh
Sum of electronic and thermal Energies -566.080713 Eh
Sum of electronic and thermal Enthalpies -566.079769 Eh
Sum of electronic and thermal Free Energies -566.129760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8057 3.7047 0.0288 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8876 -70.7260 -72.4843 14.9149 0.0820 0.0193

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