GENERAL INFO

Title: 000068113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40656
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: -666.078628143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8704 -2.9670 -0.4630 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4776 -91.4774 -82.2481 7.6300 -1.2551 1.5034

JOB |

Energies

Energy Value Units
SCF Done: -666.078621933 Eh
Zero-point correction 0.173234 Eh
Thermal correction to Energy 0.184817 Eh
Thermal correction to Enthalpy 0.185761 Eh
Thermal correction to Gibbs Free Energy 0.135193 Eh
Sum of electronic and zero-point Energies -665.905388 Eh
Sum of electronic and thermal Energies -665.893805 Eh
Sum of electronic and thermal Enthalpies -665.892861 Eh
Sum of electronic and thermal Free Energies -665.943429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 -2.9600 -0.4059 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0037 -91.3236 -82.3313 8.1308 -1.0807 1.6268

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