GENERAL INFO

Title: 000019565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -646.437059912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7946 -3.4212 -0.9462 5.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7698 -75.3372 -82.1886 5.9476 -19.9983 -5.2633

JOB |

Energies

Energy Value Units
SCF Done: -646.437085332 Eh
Zero-point correction 0.196547 Eh
Thermal correction to Energy 0.211169 Eh
Thermal correction to Enthalpy 0.212113 Eh
Thermal correction to Gibbs Free Energy 0.152534 Eh
Sum of electronic and zero-point Energies -646.240539 Eh
Sum of electronic and thermal Energies -646.225917 Eh
Sum of electronic and thermal Enthalpies -646.224973 Eh
Sum of electronic and thermal Free Energies -646.284552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4073 3.8044 0.9552 5.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0047 -75.3178 -83.7261 -4.1597 19.5075 -2.4510

Report data Creative Commons License
This HTML file Creative Commons License