GENERAL INFO

Title: 000007487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4367
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: -588.666360963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2431 2.5789 -0.0009 4.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7754 -65.5458 -68.9898 -10.5166 -0.0068 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -588.666365991 Eh
Zero-point correction 0.136438 Eh
Thermal correction to Energy 0.147060 Eh
Thermal correction to Enthalpy 0.148004 Eh
Thermal correction to Gibbs Free Energy 0.099160 Eh
Sum of electronic and zero-point Energies -588.529927 Eh
Sum of electronic and thermal Energies -588.519306 Eh
Sum of electronic and thermal Enthalpies -588.518362 Eh
Sum of electronic and thermal Free Energies -588.567206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2871 2.5224 -0.0009 4.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4742 -66.0256 -68.9898 -10.8481 -0.0067 0.0003

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