GENERAL INFO

Title: 000073006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1060.52089659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7499 -4.2006 -7.3911 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2115 -123.4864 -130.9365 -8.5960 -7.2364 6.9483

JOB |

Energies

Energy Value Units
SCF Done: -1060.52099285 Eh
Zero-point correction 0.270914 Eh
Thermal correction to Energy 0.290988 Eh
Thermal correction to Enthalpy 0.291932 Eh
Thermal correction to Gibbs Free Energy 0.218176 Eh
Sum of electronic and zero-point Energies -1060.250079 Eh
Sum of electronic and thermal Energies -1060.230005 Eh
Sum of electronic and thermal Enthalpies -1060.229060 Eh
Sum of electronic and thermal Free Energies -1060.302817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7046 -1.1236 -8.4361 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5008 -132.9125 -122.5510 -2.4115 9.8239 -5.0437

Report data Creative Commons License
This HTML file Creative Commons License