GENERAL INFO

Title: 000152645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98627
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: -513.836521728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 4.4681 1.7814 4.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0807 -58.4859 -60.1466 -1.2520 -0.7023 -0.4654

JOB |

Energies

Energy Value Units
SCF Done: -513.836533313 Eh
Zero-point correction 0.146827 Eh
Thermal correction to Energy 0.157780 Eh
Thermal correction to Enthalpy 0.158724 Eh
Thermal correction to Gibbs Free Energy 0.108574 Eh
Sum of electronic and zero-point Energies -513.689706 Eh
Sum of electronic and thermal Energies -513.678753 Eh
Sum of electronic and thermal Enthalpies -513.677809 Eh
Sum of electronic and thermal Free Energies -513.727959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0952 4.8575 -0.0087 4.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7107 -59.9774 -59.5955 -1.6358 -0.0194 0.0116

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