GENERAL INFO

Title: 000097575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 6 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: -1206.73794996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4168 1.9624 -7.3742 9.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2938 -155.9147 -147.5663 20.1748 1.1213 -1.5124

JOB |

Energies

Energy Value Units
SCF Done: -1206.73794589 Eh
Zero-point correction 0.264172 Eh
Thermal correction to Energy 0.284657 Eh
Thermal correction to Enthalpy 0.285601 Eh
Thermal correction to Gibbs Free Energy 0.213528 Eh
Sum of electronic and zero-point Energies -1206.473773 Eh
Sum of electronic and thermal Energies -1206.453289 Eh
Sum of electronic and thermal Enthalpies -1206.452345 Eh
Sum of electronic and thermal Free Energies -1206.524418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4375 0.7275 -7.5812 9.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1559 -153.2200 -148.5653 22.4754 7.1976 -1.9966

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