GENERAL INFO

Title: 000130275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -571.267997421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6971 3.1039 -1.8773 9.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4455 -69.8244 -72.5475 10.0621 -3.1831 0.7513

JOB |

Energies

Energy Value Units
SCF Done: -571.268005148 Eh
Zero-point correction 0.193911 Eh
Thermal correction to Energy 0.206438 Eh
Thermal correction to Enthalpy 0.207382 Eh
Thermal correction to Gibbs Free Energy 0.154261 Eh
Sum of electronic and zero-point Energies -571.074094 Eh
Sum of electronic and thermal Energies -571.061567 Eh
Sum of electronic and thermal Enthalpies -571.060623 Eh
Sum of electronic and thermal Free Energies -571.113745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9365 2.9890 -0.0938 9.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9782 -68.9749 -72.0976 -9.1522 2.7747 -0.1240

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