GENERAL INFO

Title: 000111436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88475
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: -646.202610576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1551 2.7844 -3.2484 5.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8945 -81.7478 -78.6436 -12.9834 9.0558 2.0297

JOB |

Energies

Energy Value Units
SCF Done: -646.202635991 Eh
Zero-point correction 0.185253 Eh
Thermal correction to Energy 0.197074 Eh
Thermal correction to Enthalpy 0.198018 Eh
Thermal correction to Gibbs Free Energy 0.146446 Eh
Sum of electronic and zero-point Energies -646.017383 Eh
Sum of electronic and thermal Energies -646.005562 Eh
Sum of electronic and thermal Enthalpies -646.004618 Eh
Sum of electronic and thermal Free Energies -646.056190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1636 2.2878 3.6078 5.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4545 -81.7337 -78.9045 11.5288 10.6593 -2.6257

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