GENERAL INFO

Title: 000074583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -722.463236865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1247 -3.7683 -1.2421 9.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6846 -88.8679 -88.3724 8.9030 2.5081 -0.8887

JOB |

Energies

Energy Value Units
SCF Done: -722.463227443 Eh
Zero-point correction 0.209697 Eh
Thermal correction to Energy 0.223921 Eh
Thermal correction to Enthalpy 0.224865 Eh
Thermal correction to Gibbs Free Energy 0.167695 Eh
Sum of electronic and zero-point Energies -722.253530 Eh
Sum of electronic and thermal Energies -722.239306 Eh
Sum of electronic and thermal Enthalpies -722.238362 Eh
Sum of electronic and thermal Free Energies -722.295532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1427 3.7554 -1.1598 9.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2328 -89.1086 -88.5442 8.2230 -2.3701 1.1888

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