GENERAL INFO

Title: 000025106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -513.778521124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3829 4.3442 0.0607 6.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1463 -61.0731 -56.3218 2.4371 0.1364 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -513.778521118 Eh
Zero-point correction 0.145378 Eh
Thermal correction to Energy 0.157206 Eh
Thermal correction to Enthalpy 0.158150 Eh
Thermal correction to Gibbs Free Energy 0.104601 Eh
Sum of electronic and zero-point Energies -513.633143 Eh
Sum of electronic and thermal Energies -513.621315 Eh
Sum of electronic and thermal Enthalpies -513.620371 Eh
Sum of electronic and thermal Free Energies -513.673920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4001 -4.3230 0.0402 6.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8314 -61.2372 -56.3220 3.5751 -0.1387 -0.0155

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