GENERAL INFO

Title: 000150090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -588.757889570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3352 4.3411 2.1067 5.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4319 -61.9443 -72.3835 -16.1014 -1.7047 4.4285

JOB |

Energies

Energy Value Units
SCF Done: -588.757886532 Eh
Zero-point correction 0.139514 Eh
Thermal correction to Energy 0.149103 Eh
Thermal correction to Enthalpy 0.150047 Eh
Thermal correction to Gibbs Free Energy 0.104433 Eh
Sum of electronic and zero-point Energies -588.618373 Eh
Sum of electronic and thermal Energies -588.608784 Eh
Sum of electronic and thermal Enthalpies -588.607840 Eh
Sum of electronic and thermal Free Energies -588.653453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2734 4.3612 -2.1327 5.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6339 -62.7581 -72.3046 15.9092 -1.6454 -4.3866

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