GENERAL INFO

Title: 000096000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -588.729823743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 -0.0001 -2.6855 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4383 -79.4625 -69.1283 -0.0005 -4.7338 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -588.729840418 Eh
Zero-point correction 0.140263 Eh
Thermal correction to Energy 0.148870 Eh
Thermal correction to Enthalpy 0.149814 Eh
Thermal correction to Gibbs Free Energy 0.106276 Eh
Sum of electronic and zero-point Energies -588.589577 Eh
Sum of electronic and thermal Energies -588.580970 Eh
Sum of electronic and thermal Enthalpies -588.580026 Eh
Sum of electronic and thermal Free Energies -588.623564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6811 0.0000 -2.6396 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1813 -79.4624 -69.2612 -0.0003 -4.7118 -0.0003

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