GENERAL INFO

Title: 000005094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 4
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: -752.358235053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4316 0.4693 -0.0033 4.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4932 -78.5843 -79.5274 13.5081 -0.0030 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -752.358234678 Eh
Zero-point correction 0.156505 Eh
Thermal correction to Energy 0.170303 Eh
Thermal correction to Enthalpy 0.171247 Eh
Thermal correction to Gibbs Free Energy 0.112590 Eh
Sum of electronic and zero-point Energies -752.201729 Eh
Sum of electronic and thermal Energies -752.187932 Eh
Sum of electronic and thermal Enthalpies -752.186987 Eh
Sum of electronic and thermal Free Energies -752.245644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4273 0.5082 -0.0033 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6351 -78.8537 -79.5274 13.7961 -0.0035 0.0022

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