GENERAL INFO

Title: 000002952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 O 5
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: -1133.13399829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2533 -1.1764 0.0006 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8423 -136.9168 -131.8180 -18.7251 0.0207 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1133.13400106 Eh
Zero-point correction 0.228791 Eh
Thermal correction to Energy 0.247947 Eh
Thermal correction to Enthalpy 0.248891 Eh
Thermal correction to Gibbs Free Energy 0.178240 Eh
Sum of electronic and zero-point Energies -1132.905210 Eh
Sum of electronic and thermal Energies -1132.886054 Eh
Sum of electronic and thermal Enthalpies -1132.885110 Eh
Sum of electronic and thermal Free Energies -1132.955761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2416 -1.2181 -0.0006 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6710 -137.2309 -131.8180 19.2066 0.0204 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License