GENERAL INFO

Title: 000008352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -664.884998818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -3.4308 0.3519 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8025 -74.5190 -82.7305 -2.8113 0.2439 -0.9995

JOB |

Energies

Energy Value Units
SCF Done: -664.885020193 Eh
Zero-point correction 0.150560 Eh
Thermal correction to Energy 0.160988 Eh
Thermal correction to Enthalpy 0.161932 Eh
Thermal correction to Gibbs Free Energy 0.114320 Eh
Sum of electronic and zero-point Energies -664.734460 Eh
Sum of electronic and thermal Energies -664.724032 Eh
Sum of electronic and thermal Enthalpies -664.723088 Eh
Sum of electronic and thermal Free Energies -664.770700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7724 -3.4304 -0.0013 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7415 -74.4635 -82.8483 2.3333 -0.0246 -0.0009

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