GENERAL INFO

Title: 000129120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -646.114175571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3656 4.1813 0.9860 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6630 -86.8590 -83.7890 1.7609 -7.9125 1.5658

JOB |

Energies

Energy Value Units
SCF Done: -646.114143012 Eh
Zero-point correction 0.182961 Eh
Thermal correction to Energy 0.195242 Eh
Thermal correction to Enthalpy 0.196187 Eh
Thermal correction to Gibbs Free Energy 0.143593 Eh
Sum of electronic and zero-point Energies -645.931182 Eh
Sum of electronic and thermal Energies -645.918901 Eh
Sum of electronic and thermal Enthalpies -645.917956 Eh
Sum of electronic and thermal Free Energies -645.970550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4933 -4.3595 -1.0339 4.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4980 -85.8484 -83.6281 -2.8309 7.9067 0.0163

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