GENERAL INFO

Title: 000057055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -741.090400808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9180 -2.9489 0.0010 7.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0923 -76.9917 -87.1205 -3.2525 -0.0033 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -741.090401853 Eh
Zero-point correction 0.174236 Eh
Thermal correction to Energy 0.187702 Eh
Thermal correction to Enthalpy 0.188646 Eh
Thermal correction to Gibbs Free Energy 0.133534 Eh
Sum of electronic and zero-point Energies -740.916165 Eh
Sum of electronic and thermal Energies -740.902700 Eh
Sum of electronic and thermal Enthalpies -740.901756 Eh
Sum of electronic and thermal Free Energies -740.956867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9770 2.8064 0.0010 7.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9346 -77.5495 -87.1206 -3.2947 0.0034 0.0001

Report data Creative Commons License
This HTML file Creative Commons License