GENERAL INFO

Title: 000026117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -606.972728501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5271 -1.9603 -0.6509 3.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8981 -75.6746 -77.4844 -2.2882 0.7187 0.3135

JOB |

Energies

Energy Value Units
SCF Done: -606.972746382 Eh
Zero-point correction 0.157499 Eh
Thermal correction to Energy 0.167942 Eh
Thermal correction to Enthalpy 0.168886 Eh
Thermal correction to Gibbs Free Energy 0.119534 Eh
Sum of electronic and zero-point Energies -606.815248 Eh
Sum of electronic and thermal Energies -606.804804 Eh
Sum of electronic and thermal Enthalpies -606.803860 Eh
Sum of electronic and thermal Free Energies -606.853212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6799 1.8630 0.0331 3.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3720 -76.1622 -77.5501 -0.1218 0.0360 -0.0639

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