GENERAL INFO

Title: 000190331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116484
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: -95.7098455232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2199 0.1221 1.3474 1.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3655 -12.1611 -14.9698 -0.2022 -2.2331 -0.2569

JOB |

Energies

Energy Value Units
SCF Done: -95.7098418102 Eh
Zero-point correction 0.062391 Eh
Thermal correction to Energy 0.065987 Eh
Thermal correction to Enthalpy 0.066931 Eh
Thermal correction to Gibbs Free Energy 0.039338 Eh
Sum of electronic and zero-point Energies -95.647451 Eh
Sum of electronic and thermal Energies -95.643855 Eh
Sum of electronic and thermal Enthalpies -95.642911 Eh
Sum of electronic and thermal Free Energies -95.670504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 -0.0001 1.3679 1.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9463 -12.1378 -15.6655 0.0004 -2.0776 0.0003

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