GENERAL INFO

Title: 000038333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 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: -626.797547571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1110 3.1676 0.0007 6.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6450 -66.5511 -75.5614 -17.3946 -0.0041 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -626.797548618 Eh
Zero-point correction 0.144027 Eh
Thermal correction to Energy 0.154806 Eh
Thermal correction to Enthalpy 0.155750 Eh
Thermal correction to Gibbs Free Energy 0.107469 Eh
Sum of electronic and zero-point Energies -626.653522 Eh
Sum of electronic and thermal Energies -626.642742 Eh
Sum of electronic and thermal Enthalpies -626.641798 Eh
Sum of electronic and thermal Free Energies -626.690080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9258 3.4486 0.0007 6.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0955 -68.3018 -75.5615 -18.3857 -0.0043 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License