GENERAL INFO

Title: 000014055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -169.337641138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8431 0.0003 0.0001 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4574 -22.6955 -22.6955 0.0009 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -169.337641143 Eh
Zero-point correction 0.026167 Eh
Thermal correction to Energy 0.030242 Eh
Thermal correction to Enthalpy 0.031187 Eh
Thermal correction to Gibbs Free Energy 0.002798 Eh
Sum of electronic and zero-point Energies -169.311474 Eh
Sum of electronic and thermal Energies -169.307399 Eh
Sum of electronic and thermal Enthalpies -169.306455 Eh
Sum of electronic and thermal Free Energies -169.334843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.8431 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6955 -22.6955 -20.7008 0.0000 0.0000 0.0000

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