GENERAL INFO

Title: 000051886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34241
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: -742.428667017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0212 2.0216 0.0265 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1118 -80.1254 -92.3218 -1.4386 -1.0982 1.5720

JOB |

Energies

Energy Value Units
SCF Done: -742.428673223 Eh
Zero-point correction 0.198060 Eh
Thermal correction to Energy 0.212400 Eh
Thermal correction to Enthalpy 0.213344 Eh
Thermal correction to Gibbs Free Energy 0.154613 Eh
Sum of electronic and zero-point Energies -742.230613 Eh
Sum of electronic and thermal Energies -742.216274 Eh
Sum of electronic and thermal Enthalpies -742.215329 Eh
Sum of electronic and thermal Free Energies -742.274060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 2.0194 -0.0655 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5101 -80.0200 -92.3863 -1.8380 -1.4247 1.1137

Report data Creative Commons License
This HTML file Creative Commons License