GENERAL INFO

Title: 000094301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 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: -249.106611924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9583 0.5311 -0.0002 4.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2312 -33.0884 -37.2095 -1.9639 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -249.106613395 Eh
Zero-point correction 0.104829 Eh
Thermal correction to Energy 0.111931 Eh
Thermal correction to Enthalpy 0.112875 Eh
Thermal correction to Gibbs Free Energy 0.074137 Eh
Sum of electronic and zero-point Energies -249.001785 Eh
Sum of electronic and thermal Energies -248.994682 Eh
Sum of electronic and thermal Enthalpies -248.993738 Eh
Sum of electronic and thermal Free Energies -249.032477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9699 -0.4099 0.0002 4.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1417 -32.9629 -37.2095 1.5447 -0.0001 0.0001

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