GENERAL INFO

Title: 000010772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6391
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: -588.751499782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6214 2.2068 0.0001 4.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1202 -59.7411 -71.1856 -19.1277 -0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -588.751490010 Eh
Zero-point correction 0.139092 Eh
Thermal correction to Energy 0.148868 Eh
Thermal correction to Enthalpy 0.149812 Eh
Thermal correction to Gibbs Free Energy 0.103921 Eh
Sum of electronic and zero-point Energies -588.612398 Eh
Sum of electronic and thermal Energies -588.602622 Eh
Sum of electronic and thermal Enthalpies -588.601678 Eh
Sum of electronic and thermal Free Energies -588.647569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5141 2.3743 -0.0001 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4973 -61.3822 -71.1854 19.8338 -0.0012 -0.0002

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