GENERAL INFO

Title: 000162946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 O 2
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: -641.464652670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1447 -3.3810 -0.4604 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1733 -73.4847 -77.5883 3.7081 1.8141 1.4085

JOB |

Energies

Energy Value Units
SCF Done: -641.464671731 Eh
Zero-point correction 0.179316 Eh
Thermal correction to Energy 0.191449 Eh
Thermal correction to Enthalpy 0.192394 Eh
Thermal correction to Gibbs Free Energy 0.140873 Eh
Sum of electronic and zero-point Energies -641.285355 Eh
Sum of electronic and thermal Energies -641.273222 Eh
Sum of electronic and thermal Enthalpies -641.272278 Eh
Sum of electronic and thermal Free Energies -641.323799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2894 -3.4025 0.0667 3.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7854 -72.9993 -78.0755 3.2647 0.5361 1.0671

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