GENERAL INFO

Title: 000126254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -683.274362592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2916 4.1315 0.9216 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4358 -79.6775 -87.2819 9.1317 1.5963 1.5999

JOB |

Energies

Energy Value Units
SCF Done: -683.274366738 Eh
Zero-point correction 0.181665 Eh
Thermal correction to Energy 0.195075 Eh
Thermal correction to Enthalpy 0.196020 Eh
Thermal correction to Gibbs Free Energy 0.139692 Eh
Sum of electronic and zero-point Energies -683.092701 Eh
Sum of electronic and thermal Energies -683.079291 Eh
Sum of electronic and thermal Enthalpies -683.078347 Eh
Sum of electronic and thermal Free Energies -683.134674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 4.2393 0.4848 4.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3101 -79.9433 -87.4914 9.5231 1.4874 0.9298

Report data Creative Commons License
This HTML file Creative Commons License