GENERAL INFO

Title: 000100212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81688
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: -752.362958308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5948 -2.9697 -0.3028 9.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1182 -79.8225 -75.8974 -6.4068 -4.6684 -0.7728

JOB |

Energies

Energy Value Units
SCF Done: -752.362976401 Eh
Zero-point correction 0.157287 Eh
Thermal correction to Energy 0.170492 Eh
Thermal correction to Enthalpy 0.171436 Eh
Thermal correction to Gibbs Free Energy 0.115981 Eh
Sum of electronic and zero-point Energies -752.205690 Eh
Sum of electronic and thermal Energies -752.192485 Eh
Sum of electronic and thermal Enthalpies -752.191541 Eh
Sum of electronic and thermal Free Energies -752.246996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4140 3.2354 -1.2304 9.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0905 -80.1702 -77.2544 -6.6190 6.3036 1.6498

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