GENERAL INFO

Title: 000010367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 4
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: -624.652715972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1018 -0.0017 1.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5996 -55.3080 -68.1260 -0.0003 -0.0269 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -624.652715972 Eh
Zero-point correction 0.113298 Eh
Thermal correction to Energy 0.123527 Eh
Thermal correction to Enthalpy 0.124471 Eh
Thermal correction to Gibbs Free Energy 0.076072 Eh
Sum of electronic and zero-point Energies -624.539418 Eh
Sum of electronic and thermal Energies -624.529189 Eh
Sum of electronic and thermal Enthalpies -624.528245 Eh
Sum of electronic and thermal Free Energies -624.576644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1018 0.0017 1.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5996 -55.1549 -68.1261 0.0001 0.0269 -0.0002

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