GENERAL INFO

Title: 000151228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94522
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: -588.755033893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3868 2.7376 -0.0007 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0036 -67.1349 -68.1336 -11.9855 0.0015 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -588.755049821 Eh
Zero-point correction 0.138015 Eh
Thermal correction to Energy 0.148028 Eh
Thermal correction to Enthalpy 0.148972 Eh
Thermal correction to Gibbs Free Energy 0.102528 Eh
Sum of electronic and zero-point Energies -588.617034 Eh
Sum of electronic and thermal Energies -588.607022 Eh
Sum of electronic and thermal Enthalpies -588.606078 Eh
Sum of electronic and thermal Free Energies -588.652522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 -2.7583 -0.0007 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2447 -68.6797 -68.1340 -12.6718 -0.0014 -0.0012

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