GENERAL INFO

Title: 000038715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -588.751078010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1684 3.2232 -0.0004 6.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0078 -55.8261 -71.1884 4.7252 0.0027 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -588.751073439 Eh
Zero-point correction 0.139173 Eh
Thermal correction to Energy 0.148940 Eh
Thermal correction to Enthalpy 0.149884 Eh
Thermal correction to Gibbs Free Energy 0.104011 Eh
Sum of electronic and zero-point Energies -588.611900 Eh
Sum of electronic and thermal Energies -588.602134 Eh
Sum of electronic and thermal Enthalpies -588.601190 Eh
Sum of electronic and thermal Free Energies -588.647062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2511 -3.0868 0.0004 6.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2003 -56.4721 -71.1882 -5.0515 -0.0026 -0.0003

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