GENERAL INFO

Title: 000089099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -605.717315429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 -3.4525 0.2003 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6685 -86.2707 -75.7332 5.3754 -1.8695 0.6086

JOB |

Energies

Energy Value Units
SCF Done: -605.717358341 Eh
Zero-point correction 0.133549 Eh
Thermal correction to Energy 0.143367 Eh
Thermal correction to Enthalpy 0.144311 Eh
Thermal correction to Gibbs Free Energy 0.097488 Eh
Sum of electronic and zero-point Energies -605.583809 Eh
Sum of electronic and thermal Energies -605.573991 Eh
Sum of electronic and thermal Enthalpies -605.573047 Eh
Sum of electronic and thermal Free Energies -605.619870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 -3.4596 0.0031 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3845 -87.1485 -75.8124 -5.1788 -0.0018 -0.0533

Report data Creative Commons License
This HTML file Creative Commons License