GENERAL INFO

Title: 000069724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 O 1
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: -619.159270066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7750 7.9632 -0.0002 8.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6109 -86.8543 -75.7132 -13.3988 0.0020 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -619.159279905 Eh
Zero-point correction 0.144620 Eh
Thermal correction to Energy 0.154934 Eh
Thermal correction to Enthalpy 0.155879 Eh
Thermal correction to Gibbs Free Energy 0.108516 Eh
Sum of electronic and zero-point Energies -619.014660 Eh
Sum of electronic and thermal Energies -619.004346 Eh
Sum of electronic and thermal Enthalpies -619.003401 Eh
Sum of electronic and thermal Free Energies -619.050764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0279 -7.9343 -0.0002 8.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8373 -87.8925 -75.7135 -11.9604 -0.0019 0.0001

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