GENERAL INFO

Title: 000026272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.383370278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0440 2.4388 1.8381 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5862 -72.1074 -91.3974 0.9928 -5.9975 0.0739

JOB |

Energies

Energy Value Units
SCF Done: -742.383348251 Eh
Zero-point correction 0.199360 Eh
Thermal correction to Energy 0.213095 Eh
Thermal correction to Enthalpy 0.214039 Eh
Thermal correction to Gibbs Free Energy 0.157948 Eh
Sum of electronic and zero-point Energies -742.183989 Eh
Sum of electronic and thermal Energies -742.170253 Eh
Sum of electronic and thermal Enthalpies -742.169309 Eh
Sum of electronic and thermal Free Energies -742.225400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2702 -2.1701 -2.0233 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0435 -72.0942 -91.2002 -1.7542 5.7564 1.0863

Report data Creative Commons License
This HTML file Creative Commons License