GENERAL INFO

Title: 000003841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1679
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: -512.584283260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7691 3.4844 0.9440 5.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0514 -53.5397 -57.8544 15.9016 3.1531 0.4110

JOB |

Energies

Energy Value Units
SCF Done: -512.584263859 Eh
Zero-point correction 0.124979 Eh
Thermal correction to Energy 0.134317 Eh
Thermal correction to Enthalpy 0.135261 Eh
Thermal correction to Gibbs Free Energy 0.090277 Eh
Sum of electronic and zero-point Energies -512.459285 Eh
Sum of electronic and thermal Energies -512.449947 Eh
Sum of electronic and thermal Enthalpies -512.449003 Eh
Sum of electronic and thermal Free Energies -512.493987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5581 -3.8523 -0.3995 5.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8821 -55.4348 -57.8310 -16.5395 -0.8322 0.0997

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