GENERAL INFO

Title: 000138466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -589.862128230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0985 1.6028 0.0105 5.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1172 -61.9185 -70.9142 7.2338 -0.0395 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -589.862128451 Eh
Zero-point correction 0.158705 Eh
Thermal correction to Energy 0.168934 Eh
Thermal correction to Enthalpy 0.169878 Eh
Thermal correction to Gibbs Free Energy 0.123463 Eh
Sum of electronic and zero-point Energies -589.703423 Eh
Sum of electronic and thermal Energies -589.693195 Eh
Sum of electronic and thermal Enthalpies -589.692250 Eh
Sum of electronic and thermal Free Energies -589.738665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1121 -1.5591 0.0090 5.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5543 -62.0762 -70.9142 7.3935 0.0356 0.0098

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