GENERAL INFO

Title: 000194461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2
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: -437.466688909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2294 2.4539 1.1190 3.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3560 -51.2347 -51.1413 10.1805 1.4788 1.3336

JOB |

Energies

Energy Value Units
SCF Done: -437.466672904 Eh
Zero-point correction 0.122544 Eh
Thermal correction to Energy 0.130834 Eh
Thermal correction to Enthalpy 0.131778 Eh
Thermal correction to Gibbs Free Energy 0.087524 Eh
Sum of electronic and zero-point Energies -437.344129 Eh
Sum of electronic and thermal Energies -437.335839 Eh
Sum of electronic and thermal Enthalpies -437.334894 Eh
Sum of electronic and thermal Free Energies -437.379149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3626 -2.4219 -0.8925 3.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8651 -50.5470 -51.0851 -9.9267 -0.4529 1.9136

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