GENERAL INFO

Title: 000069260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -663.817694638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7614 4.4153 -0.1822 6.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6495 -75.7583 -74.2024 4.5119 0.0618 0.0791

JOB |

Energies

Energy Value Units
SCF Done: -663.817698171 Eh
Zero-point correction 0.141051 Eh
Thermal correction to Energy 0.152791 Eh
Thermal correction to Enthalpy 0.153735 Eh
Thermal correction to Gibbs Free Energy 0.101949 Eh
Sum of electronic and zero-point Energies -663.676647 Eh
Sum of electronic and thermal Energies -663.664907 Eh
Sum of electronic and thermal Enthalpies -663.663963 Eh
Sum of electronic and thermal Free Energies -663.715749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7502 4.4310 -0.0030 6.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2634 -75.4948 -74.2076 4.6531 -0.0272 -0.0215

Report data Creative Commons License
This HTML file Creative Commons License