GENERAL INFO

Title: 000006329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 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: -95.7098419227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2310 0.1226 1.3564 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3939 -12.1568 -14.9589 -0.2022 -2.2378 -0.2556

JOB |

Energies

Energy Value Units
SCF Done: -95.7098383060 Eh
Zero-point correction 0.062402 Eh
Thermal correction to Energy 0.065988 Eh
Thermal correction to Enthalpy 0.066932 Eh
Thermal correction to Gibbs Free Energy 0.039358 Eh
Sum of electronic and zero-point Energies -95.647437 Eh
Sum of electronic and thermal Energies -95.643850 Eh
Sum of electronic and thermal Enthalpies -95.642906 Eh
Sum of electronic and thermal Free Energies -95.670480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 -0.0001 1.3780 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9737 -12.1337 -15.6567 0.0003 -2.0869 0.0002

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