GENERAL INFO

Title: 000119042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89297
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: -588.622608572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3499 0.0008 -0.8751 4.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1089 -65.6041 -68.6843 0.0089 -5.2369 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -588.622612934 Eh
Zero-point correction 0.135033 Eh
Thermal correction to Energy 0.145021 Eh
Thermal correction to Enthalpy 0.145965 Eh
Thermal correction to Gibbs Free Energy 0.098266 Eh
Sum of electronic and zero-point Energies -588.487580 Eh
Sum of electronic and thermal Energies -588.477592 Eh
Sum of electronic and thermal Enthalpies -588.476648 Eh
Sum of electronic and thermal Free Energies -588.524347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3618 -0.0013 0.8133 4.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9707 -65.6041 -68.8655 -0.0127 5.4029 -0.0036

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