GENERAL INFO

Title: 000066541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 O 2
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: -694.263072433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0559 0.7774 0.0045 4.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0666 -97.3975 -77.9007 6.6137 0.0080 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -694.263066548 Eh
Zero-point correction 0.147751 Eh
Thermal correction to Energy 0.159811 Eh
Thermal correction to Enthalpy 0.160755 Eh
Thermal correction to Gibbs Free Energy 0.108971 Eh
Sum of electronic and zero-point Energies -694.115315 Eh
Sum of electronic and thermal Energies -694.103256 Eh
Sum of electronic and thermal Enthalpies -694.102312 Eh
Sum of electronic and thermal Free Energies -694.154096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 0.6824 -0.0016 4.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5594 -97.7323 -77.9004 5.9148 0.0058 -0.0050

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