GENERAL INFO

Title: 000198212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -628.026862701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4188 -8.1184 2.5904 8.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0993 -80.3387 -77.9836 -4.4788 -0.5807 1.0019

JOB |

Energies

Energy Value Units
SCF Done: -628.026885609 Eh
Zero-point correction 0.165533 Eh
Thermal correction to Energy 0.177719 Eh
Thermal correction to Enthalpy 0.178663 Eh
Thermal correction to Gibbs Free Energy 0.126868 Eh
Sum of electronic and zero-point Energies -627.861353 Eh
Sum of electronic and thermal Energies -627.849166 Eh
Sum of electronic and thermal Enthalpies -627.848222 Eh
Sum of electronic and thermal Free Energies -627.900018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5128 8.7282 0.0125 8.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6913 -76.8605 -77.8479 0.2919 0.0050 -0.0640

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