GENERAL INFO

Title: 000033587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21756
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: -628.008646431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8345 3.7330 0.9953 6.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2810 -72.7624 -76.8626 4.3508 0.7693 0.7044

JOB |

Energies

Energy Value Units
SCF Done: -628.008648761 Eh
Zero-point correction 0.168030 Eh
Thermal correction to Energy 0.178703 Eh
Thermal correction to Enthalpy 0.179648 Eh
Thermal correction to Gibbs Free Energy 0.131118 Eh
Sum of electronic and zero-point Energies -627.840619 Eh
Sum of electronic and thermal Energies -627.829945 Eh
Sum of electronic and thermal Enthalpies -627.829001 Eh
Sum of electronic and thermal Free Energies -627.877531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7646 -3.9297 0.3916 6.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9286 -73.3586 -77.0643 -4.4234 1.4179 0.1078

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