GENERAL INFO

Title: 000079343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51433
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: -646.170776560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0175 1.2621 -0.9635 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8135 -90.5288 -85.5690 11.2585 -7.9667 3.8666

JOB |

Energies

Energy Value Units
SCF Done: -646.170773394 Eh
Zero-point correction 0.182602 Eh
Thermal correction to Energy 0.195905 Eh
Thermal correction to Enthalpy 0.196849 Eh
Thermal correction to Gibbs Free Energy 0.141481 Eh
Sum of electronic and zero-point Energies -645.988171 Eh
Sum of electronic and thermal Energies -645.974868 Eh
Sum of electronic and thermal Enthalpies -645.973924 Eh
Sum of electronic and thermal Free Energies -646.029292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8419 1.7883 0.0137 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8301 -90.0709 -83.5075 -15.5649 0.0203 0.0801

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