GENERAL INFO

Title: 000020668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13694
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: -722.517764136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1205 1.3511 -2.4306 5.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2641 -94.4983 -83.4209 3.1651 4.8014 1.6602

JOB |

Energies

Energy Value Units
SCF Done: -722.517789651 Eh
Zero-point correction 0.210490 Eh
Thermal correction to Energy 0.224783 Eh
Thermal correction to Enthalpy 0.225727 Eh
Thermal correction to Gibbs Free Energy 0.166833 Eh
Sum of electronic and zero-point Energies -722.307300 Eh
Sum of electronic and thermal Energies -722.293007 Eh
Sum of electronic and thermal Enthalpies -722.292062 Eh
Sum of electronic and thermal Free Energies -722.350957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6869 -0.1454 -1.2616 5.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4508 -94.5762 -83.0996 4.6250 0.2901 -4.0638

Report data Creative Commons License
This HTML file Creative Commons License