GENERAL INFO

Title: 000078545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -720.033200567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1706 -0.2858 -0.0005 3.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7793 -69.7093 -87.1326 5.9384 -0.0020 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -720.033187307 Eh
Zero-point correction 0.165609 Eh
Thermal correction to Energy 0.177669 Eh
Thermal correction to Enthalpy 0.178613 Eh
Thermal correction to Gibbs Free Energy 0.126809 Eh
Sum of electronic and zero-point Energies -719.867578 Eh
Sum of electronic and thermal Energies -719.855519 Eh
Sum of electronic and thermal Enthalpies -719.854574 Eh
Sum of electronic and thermal Free Energies -719.906378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1401 0.5217 0.0005 3.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2233 -68.9676 -87.1321 -3.2672 0.0024 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License