GENERAL INFO

Title: 000080002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -640.137121766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2294 0.0007 -2.6836 10.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3546 -74.6808 -70.1891 -0.0030 10.4006 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -640.137126145 Eh
Zero-point correction 0.153755 Eh
Thermal correction to Energy 0.164612 Eh
Thermal correction to Enthalpy 0.165556 Eh
Thermal correction to Gibbs Free Energy 0.116573 Eh
Sum of electronic and zero-point Energies -639.983371 Eh
Sum of electronic and thermal Energies -639.972514 Eh
Sum of electronic and thermal Enthalpies -639.971570 Eh
Sum of electronic and thermal Free Energies -640.020553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3225 -0.0020 2.3013 10.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5770 -74.6809 -71.1840 0.0101 -9.8507 -0.0033

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