GENERAL INFO

Title: 000192934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114353
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: -627.995831590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5781 3.6370 -0.3501 4.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0817 -82.5439 -71.8913 -15.9911 2.9048 6.5678

JOB |

Energies

Energy Value Units
SCF Done: -627.995834053 Eh
Zero-point correction 0.164179 Eh
Thermal correction to Energy 0.176728 Eh
Thermal correction to Enthalpy 0.177673 Eh
Thermal correction to Gibbs Free Energy 0.122828 Eh
Sum of electronic and zero-point Energies -627.831655 Eh
Sum of electronic and thermal Energies -627.819106 Eh
Sum of electronic and thermal Enthalpies -627.818162 Eh
Sum of electronic and thermal Free Energies -627.873006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7582 3.0939 1.6786 4.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3749 -74.1985 -77.6617 14.3700 9.4081 -7.3725

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