GENERAL INFO

Title: 000146775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -713.029929803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0947 -2.2794 1.3030 5.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5953 -74.4933 -71.1098 -9.1582 -9.1235 -1.0767

JOB |

Energies

Energy Value Units
SCF Done: -713.029963077 Eh
Zero-point correction 0.127553 Eh
Thermal correction to Energy 0.139595 Eh
Thermal correction to Enthalpy 0.140539 Eh
Thermal correction to Gibbs Free Energy 0.086625 Eh
Sum of electronic and zero-point Energies -712.902410 Eh
Sum of electronic and thermal Energies -712.890368 Eh
Sum of electronic and thermal Enthalpies -712.889424 Eh
Sum of electronic and thermal Free Energies -712.943338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1517 1.2143 2.1992 5.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1038 -73.5478 -71.5731 -11.3836 2.8480 -1.0057

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