GENERAL INFO

Title: 000000541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -549.402677645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9378 2.0677 -0.0034 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0842 -56.7060 -62.8512 -6.2127 0.0054 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -549.402677476 Eh
Zero-point correction 0.108736 Eh
Thermal correction to Energy 0.117789 Eh
Thermal correction to Enthalpy 0.118733 Eh
Thermal correction to Gibbs Free Energy 0.073643 Eh
Sum of electronic and zero-point Energies -549.293942 Eh
Sum of electronic and thermal Energies -549.284889 Eh
Sum of electronic and thermal Enthalpies -549.283944 Eh
Sum of electronic and thermal Free Energies -549.329034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9414 2.0643 0.0028 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9433 -56.7160 -62.8512 6.3376 0.0070 -0.0057

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