GENERAL INFO

Title: 000198876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 2
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: -606.865512807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6042 0.7847 -1.2602 7.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7738 -67.3864 -78.6591 -1.0580 -0.0237 3.1842

JOB |

Energies

Energy Value Units
SCF Done: -606.865497869 Eh
Zero-point correction 0.154006 Eh
Thermal correction to Energy 0.165017 Eh
Thermal correction to Enthalpy 0.165961 Eh
Thermal correction to Gibbs Free Energy 0.116543 Eh
Sum of electronic and zero-point Energies -606.711492 Eh
Sum of electronic and thermal Energies -606.700481 Eh
Sum of electronic and thermal Enthalpies -606.699537 Eh
Sum of electronic and thermal Free Energies -606.748955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5834 -0.9691 -1.2570 7.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1608 -67.3224 -78.5842 -0.5599 -0.3764 -3.1211

Report data Creative Commons License
This HTML file Creative Commons License