GENERAL INFO

Title: 000138532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 3
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: -759.352644590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0427 -2.3848 -0.4836 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8347 -94.2372 -90.4363 -7.3845 -6.6179 -3.4778

JOB |

Energies

Energy Value Units
SCF Done: -759.352665679 Eh
Zero-point correction 0.192056 Eh
Thermal correction to Energy 0.206513 Eh
Thermal correction to Enthalpy 0.207457 Eh
Thermal correction to Gibbs Free Energy 0.146758 Eh
Sum of electronic and zero-point Energies -759.160610 Eh
Sum of electronic and thermal Energies -759.146152 Eh
Sum of electronic and thermal Enthalpies -759.145208 Eh
Sum of electronic and thermal Free Energies -759.205907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0730 1.7862 1.6330 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3753 -90.2075 -94.8822 3.1605 9.0326 -3.3215

Report data Creative Commons License
This HTML file Creative Commons License