GENERAL INFO

Title: 000263784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O4
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: -944.897135321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7027 1.1996 -0.1744 9.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6905 -124.1996 -109.6960 -3.3586 -1.2514 -2.6261

JOB |

Energies

Energy Value Units
SCF Done: -944.897121716 Eh
Zero-point correction 0.227173 Eh
Thermal correction to Energy 0.244805 Eh
Thermal correction to Enthalpy 0.245749 Eh
Thermal correction to Gibbs Free Energy 0.179399 Eh
Sum of electronic and zero-point Energies -944.669949 Eh
Sum of electronic and thermal Energies -944.652317 Eh
Sum of electronic and thermal Enthalpies -944.651373 Eh
Sum of electronic and thermal Free Energies -944.717723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7017 -1.2189 -0.0287 9.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8564 -124.5467 -109.1972 -3.6952 -0.0361 -0.1685

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