GENERAL INFO

Title: 000062101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6 O 6
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: -933.427403117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0044 -4.7361 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1695 -96.5007 -87.1864 -5.4648 -0.0208 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -933.427412443 Eh
Zero-point correction 0.119734 Eh
Thermal correction to Energy 0.133104 Eh
Thermal correction to Enthalpy 0.134048 Eh
Thermal correction to Gibbs Free Energy 0.078044 Eh
Sum of electronic and zero-point Energies -933.307678 Eh
Sum of electronic and thermal Energies -933.294309 Eh
Sum of electronic and thermal Enthalpies -933.293365 Eh
Sum of electronic and thermal Free Energies -933.349368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0057 4.7360 4.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7808 -96.8886 -87.0309 6.3602 0.0192 0.0099

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