GENERAL INFO

Title: 000017412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11712
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: -550.612014982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4417 0.4509 -0.0003 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8548 -57.2780 -64.7774 11.0653 0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -550.612015507 Eh
Zero-point correction 0.131048 Eh
Thermal correction to Energy 0.140785 Eh
Thermal correction to Enthalpy 0.141730 Eh
Thermal correction to Gibbs Free Energy 0.095345 Eh
Sum of electronic and zero-point Energies -550.480967 Eh
Sum of electronic and thermal Energies -550.471230 Eh
Sum of electronic and thermal Enthalpies -550.470286 Eh
Sum of electronic and thermal Free Energies -550.516671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4433 -0.4317 -0.0003 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5257 -57.3485 -64.7773 11.1716 -0.0004 0.0019

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