GENERAL INFO

Title: 000133743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 1
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: -496.127232898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0783 0.0486 -1.0016 1.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9425 -51.7992 -72.8660 1.5992 -9.9905 -2.2319

JOB |

Energies

Energy Value Units
SCF Done: -496.127240989 Eh
Zero-point correction 0.190752 Eh
Thermal correction to Energy 0.202453 Eh
Thermal correction to Enthalpy 0.203397 Eh
Thermal correction to Gibbs Free Energy 0.152627 Eh
Sum of electronic and zero-point Energies -495.936489 Eh
Sum of electronic and thermal Energies -495.924788 Eh
Sum of electronic and thermal Enthalpies -495.923844 Eh
Sum of electronic and thermal Free Energies -495.974614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0591 0.0454 1.0221 1.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4472 -51.7656 -73.2553 -1.6491 -9.6653 2.1566

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