GENERAL INFO

Title: 000134960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 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: -926.735898739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4264 1.7868 2.6821 4.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6508 -118.4551 -108.2865 18.5375 -2.4481 -1.4270

JOB |

Energies

Energy Value Units
SCF Done: -926.735881240 Eh
Zero-point correction 0.200248 Eh
Thermal correction to Energy 0.215403 Eh
Thermal correction to Enthalpy 0.216347 Eh
Thermal correction to Gibbs Free Energy 0.156721 Eh
Sum of electronic and zero-point Energies -926.535633 Eh
Sum of electronic and thermal Energies -926.520478 Eh
Sum of electronic and thermal Enthalpies -926.519534 Eh
Sum of electronic and thermal Free Energies -926.579161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4308 -1.3508 -2.9199 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4891 -118.3754 -109.0121 -18.6161 -0.3610 -2.7611

Report data Creative Commons License
This HTML file Creative Commons License