GENERAL INFO

Title: 000268855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O5
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: -1058.25505412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5331 3.4913 -1.6545 15.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8973 -122.0995 -118.8639 -26.8267 -5.1677 9.0121

JOB |

Energies

Energy Value Units
SCF Done: -1058.25508725 Eh
Zero-point correction 0.241296 Eh
Thermal correction to Energy 0.259851 Eh
Thermal correction to Enthalpy 0.260796 Eh
Thermal correction to Gibbs Free Energy 0.193553 Eh
Sum of electronic and zero-point Energies -1058.013791 Eh
Sum of electronic and thermal Energies -1057.995236 Eh
Sum of electronic and thermal Enthalpies -1057.994292 Eh
Sum of electronic and thermal Free Energies -1058.061534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8707 -2.2363 -0.1591 15.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2111 -121.5016 -116.2717 21.9169 14.9845 6.8961

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