GENERAL INFO

Title: 000016271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10858
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: -550.607745482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0484 -4.0918 0.0000 6.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5838 -65.1141 -64.7959 -1.3962 -0.0012 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -550.607752487 Eh
Zero-point correction 0.130776 Eh
Thermal correction to Energy 0.140603 Eh
Thermal correction to Enthalpy 0.141547 Eh
Thermal correction to Gibbs Free Energy 0.094532 Eh
Sum of electronic and zero-point Energies -550.476977 Eh
Sum of electronic and thermal Energies -550.467149 Eh
Sum of electronic and thermal Enthalpies -550.466205 Eh
Sum of electronic and thermal Free Energies -550.513221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8226 4.3558 0.0000 6.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2727 -65.1534 -64.7958 0.9615 0.0015 0.0019

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