GENERAL INFO

Title: 000135334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -682.129269797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4903 0.0484 -1.5366 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4570 -80.3913 -81.8170 2.1592 6.1168 -8.0334

JOB |

Energies

Energy Value Units
SCF Done: -682.129277102 Eh
Zero-point correction 0.161669 Eh
Thermal correction to Energy 0.173399 Eh
Thermal correction to Enthalpy 0.174343 Eh
Thermal correction to Gibbs Free Energy 0.122943 Eh
Sum of electronic and zero-point Energies -681.967608 Eh
Sum of electronic and thermal Energies -681.955878 Eh
Sum of electronic and thermal Enthalpies -681.954934 Eh
Sum of electronic and thermal Free Energies -682.006335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4862 -0.0496 -1.5477 4.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2220 -81.1691 -81.0233 2.6781 6.0383 -7.9697

Report data Creative Commons License
This HTML file Creative Commons License