GENERAL INFO

Title: 000052355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1023.62264466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7975 0.4662 -1.3045 5.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5235 -125.0296 -119.9693 2.6226 3.7061 -2.1984

JOB |

Energies

Energy Value Units
SCF Done: -1023.62260895 Eh
Zero-point correction 0.287721 Eh
Thermal correction to Energy 0.307890 Eh
Thermal correction to Enthalpy 0.308835 Eh
Thermal correction to Gibbs Free Energy 0.237215 Eh
Sum of electronic and zero-point Energies -1023.334888 Eh
Sum of electronic and thermal Energies -1023.314719 Eh
Sum of electronic and thermal Enthalpies -1023.313774 Eh
Sum of electronic and thermal Free Energies -1023.385394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7891 0.0576 -1.4173 5.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0626 -125.3908 -119.3313 3.5772 3.2490 -1.0924

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