GENERAL INFO

Title: 000025160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17683
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: -626.833032398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 5.8260 0.0059 7.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9745 -74.7831 -75.3124 -4.7465 -0.0130 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -626.833011960 Eh
Zero-point correction 0.144855 Eh
Thermal correction to Energy 0.155168 Eh
Thermal correction to Enthalpy 0.156112 Eh
Thermal correction to Gibbs Free Energy 0.108878 Eh
Sum of electronic and zero-point Energies -626.688157 Eh
Sum of electronic and thermal Energies -626.677844 Eh
Sum of electronic and thermal Enthalpies -626.676900 Eh
Sum of electronic and thermal Free Energies -626.724134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8922 -6.2279 -0.0044 7.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6386 -76.0245 -75.3122 4.9179 0.0111 -0.0102

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