GENERAL INFO

Title: 000137659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70829
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: -95.7098419301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 -0.3346 1.3136 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3890 -12.3070 -14.8024 0.5539 -2.1739 0.6795

JOB |

Energies

Energy Value Units
SCF Done: -95.7098408473 Eh
Zero-point correction 0.062402 Eh
Thermal correction to Energy 0.065991 Eh
Thermal correction to Enthalpy 0.066935 Eh
Thermal correction to Gibbs Free Energy 0.039357 Eh
Sum of electronic and zero-point Energies -95.647439 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 -95.670484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0903 0.0000 1.3714 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9634 -12.1340 -15.6605 0.0003 -2.0806 0.0002

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