GENERAL INFO

Title: 000015614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -626.695523282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2162 -2.3447 -0.0484 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3737 -67.4188 -76.1412 6.5160 -0.2623 0.2460

JOB |

Energies

Energy Value Units
SCF Done: -626.695523287 Eh
Zero-point correction 0.141560 Eh
Thermal correction to Energy 0.152932 Eh
Thermal correction to Enthalpy 0.153876 Eh
Thermal correction to Gibbs Free Energy 0.102846 Eh
Sum of electronic and zero-point Energies -626.553963 Eh
Sum of electronic and thermal Energies -626.542592 Eh
Sum of electronic and thermal Enthalpies -626.541648 Eh
Sum of electronic and thermal Free Energies -626.592677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2208 2.3428 0.0030 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3209 -67.4162 -76.1440 -6.6538 -0.0042 -0.0046

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