GENERAL INFO

Title: 000030744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1059.22152462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1854 2.2567 -1.1464 14.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7214 -127.2448 -121.4021 10.5697 -12.8228 0.0758

JOB |

Energies

Energy Value Units
SCF Done: -1059.22155815 Eh
Zero-point correction 0.246541 Eh
Thermal correction to Energy 0.265851 Eh
Thermal correction to Enthalpy 0.266795 Eh
Thermal correction to Gibbs Free Energy 0.196049 Eh
Sum of electronic and zero-point Energies -1058.975017 Eh
Sum of electronic and thermal Energies -1058.955708 Eh
Sum of electronic and thermal Enthalpies -1058.954763 Eh
Sum of electronic and thermal Free Energies -1059.025509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2629 -0.2573 2.0355 14.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1476 -123.4933 -126.1558 5.2691 15.2872 3.1754

Report data Creative Commons License
This HTML file Creative Commons License