GENERAL INFO

Title: 000141252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 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: -418.746366249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1192 -0.0064 -2.7392 5.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1550 -50.6223 -54.2917 0.0108 3.7250 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -418.746368509 Eh
Zero-point correction 0.159985 Eh
Thermal correction to Energy 0.167166 Eh
Thermal correction to Enthalpy 0.168110 Eh
Thermal correction to Gibbs Free Energy 0.128535 Eh
Sum of electronic and zero-point Energies -418.586383 Eh
Sum of electronic and thermal Energies -418.579203 Eh
Sum of electronic and thermal Enthalpies -418.578258 Eh
Sum of electronic and thermal Free Energies -418.617834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0862 0.0008 2.8000 5.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4041 -50.6223 -54.5341 0.0010 4.0495 -0.0008

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