GENERAL INFO

Title: 000155426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 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: -700.179405627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6991 -2.6307 0.0020 3.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6152 -102.7324 -79.4307 -12.2390 0.0005 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -700.179402927 Eh
Zero-point correction 0.177375 Eh
Thermal correction to Energy 0.189304 Eh
Thermal correction to Enthalpy 0.190248 Eh
Thermal correction to Gibbs Free Energy 0.138002 Eh
Sum of electronic and zero-point Energies -700.002028 Eh
Sum of electronic and thermal Energies -699.990099 Eh
Sum of electronic and thermal Enthalpies -699.989155 Eh
Sum of electronic and thermal Free Energies -700.041401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6791 -2.6511 0.0061 3.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3661 -102.2162 -79.4310 12.4287 -0.0371 0.0961

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