GENERAL INFO

Title: 000159920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 3
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: -753.383730304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4224 3.0487 -0.0038 7.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3706 -93.6524 -88.2310 -10.3313 0.0062 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -753.383729760 Eh
Zero-point correction 0.163860 Eh
Thermal correction to Energy 0.177467 Eh
Thermal correction to Enthalpy 0.178412 Eh
Thermal correction to Gibbs Free Energy 0.122529 Eh
Sum of electronic and zero-point Energies -753.219870 Eh
Sum of electronic and thermal Energies -753.206262 Eh
Sum of electronic and thermal Enthalpies -753.205318 Eh
Sum of electronic and thermal Free Energies -753.261201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4196 -3.0545 -0.0009 7.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4756 -93.8934 -88.2310 -10.0687 -0.0005 0.0010

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