GENERAL INFO

Title: 000158278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -665.982492062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0711 3.6685 -2.0436 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1896 -76.4733 -84.2263 -11.3846 13.6740 2.4679

JOB |

Energies

Energy Value Units
SCF Done: -665.982485964 Eh
Zero-point correction 0.170481 Eh
Thermal correction to Energy 0.182230 Eh
Thermal correction to Enthalpy 0.183174 Eh
Thermal correction to Gibbs Free Energy 0.130990 Eh
Sum of electronic and zero-point Energies -665.812005 Eh
Sum of electronic and thermal Energies -665.800256 Eh
Sum of electronic and thermal Enthalpies -665.799312 Eh
Sum of electronic and thermal Free Energies -665.851496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9945 -3.2726 -2.6909 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8247 -76.7762 -84.6436 -9.0395 -15.4859 -1.3529

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