GENERAL INFO

Title: 000026856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -529.661575229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8624 2.8487 -0.0046 7.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7890 -51.1603 -67.0816 -1.8181 -0.0180 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -529.661575214 Eh
Zero-point correction 0.124035 Eh
Thermal correction to Energy 0.132754 Eh
Thermal correction to Enthalpy 0.133698 Eh
Thermal correction to Gibbs Free Energy 0.090740 Eh
Sum of electronic and zero-point Energies -529.537540 Eh
Sum of electronic and thermal Energies -529.528821 Eh
Sum of electronic and thermal Enthalpies -529.527877 Eh
Sum of electronic and thermal Free Energies -529.570835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8643 -2.8442 0.0046 7.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0798 -51.3481 -67.0816 2.0971 0.0179 -0.0054

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