GENERAL INFO

Title: 000077148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -587.564311082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8676 -2.4684 0.0001 7.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6625 -63.5984 -69.4672 -1.1044 0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -587.564311157 Eh
Zero-point correction 0.116721 Eh
Thermal correction to Energy 0.125666 Eh
Thermal correction to Enthalpy 0.126611 Eh
Thermal correction to Gibbs Free Energy 0.082273 Eh
Sum of electronic and zero-point Energies -587.447590 Eh
Sum of electronic and thermal Energies -587.438645 Eh
Sum of electronic and thermal Enthalpies -587.437701 Eh
Sum of electronic and thermal Free Energies -587.482038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8498 2.5173 -0.0001 7.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1618 -63.6708 -69.4672 1.2058 -0.0008 0.0002

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