GENERAL INFO

Title: 000078300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53207
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: -588.748166179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2440 -2.9409 0.0005 6.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6497 -70.4957 -68.1359 -1.3913 -0.0027 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -588.748166329 Eh
Zero-point correction 0.137417 Eh
Thermal correction to Energy 0.147613 Eh
Thermal correction to Enthalpy 0.148557 Eh
Thermal correction to Gibbs Free Energy 0.101934 Eh
Sum of electronic and zero-point Energies -588.610750 Eh
Sum of electronic and thermal Energies -588.600553 Eh
Sum of electronic and thermal Enthalpies -588.599609 Eh
Sum of electronic and thermal Free Energies -588.646232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2429 2.9432 0.0005 6.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2812 -70.8020 -68.1359 -0.9152 0.0024 -0.0004

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