GENERAL INFO

Title: 000088245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56617
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: -512.583771307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7616 -5.4751 0.0003 5.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4190 -63.8119 -57.3931 1.0506 0.0022 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -512.583771364 Eh
Zero-point correction 0.123959 Eh
Thermal correction to Energy 0.134164 Eh
Thermal correction to Enthalpy 0.135108 Eh
Thermal correction to Gibbs Free Energy 0.087192 Eh
Sum of electronic and zero-point Energies -512.459812 Eh
Sum of electronic and thermal Energies -512.449607 Eh
Sum of electronic and thermal Enthalpies -512.448663 Eh
Sum of electronic and thermal Free Energies -512.496580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7670 -5.4744 -0.0003 5.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3505 -64.3258 -57.3931 -0.8560 0.0023 0.0000

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