GENERAL INFO

Title: 000096037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -512.593910048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0414 1.8440 -0.2433 4.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6138 -48.8308 -60.0363 -5.4121 -0.2958 -0.5312

JOB |

Energies

Energy Value Units
SCF Done: -512.593872069 Eh
Zero-point correction 0.124089 Eh
Thermal correction to Energy 0.133545 Eh
Thermal correction to Enthalpy 0.134489 Eh
Thermal correction to Gibbs Free Energy 0.089988 Eh
Sum of electronic and zero-point Energies -512.469783 Eh
Sum of electronic and thermal Energies -512.460327 Eh
Sum of electronic and thermal Enthalpies -512.459383 Eh
Sum of electronic and thermal Free Energies -512.503884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2146 -1.4247 -0.0059 4.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8011 -49.7736 -60.0256 7.2947 0.0367 0.0099

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