GENERAL INFO

Title: 000093576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -550.613035052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1624 -1.9336 0.0010 7.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2521 -64.1189 -64.7246 0.1786 0.0068 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -550.613035068 Eh
Zero-point correction 0.130639 Eh
Thermal correction to Energy 0.140613 Eh
Thermal correction to Enthalpy 0.141557 Eh
Thermal correction to Gibbs Free Energy 0.095143 Eh
Sum of electronic and zero-point Energies -550.482396 Eh
Sum of electronic and thermal Energies -550.472422 Eh
Sum of electronic and thermal Enthalpies -550.471478 Eh
Sum of electronic and thermal Free Energies -550.517892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1625 -1.9333 -0.0010 7.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8515 -64.0599 -64.7246 -0.2070 0.0064 0.0007

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