GENERAL INFO

Title: 000237360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2
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: -343.608556493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9370 -0.7547 -0.8129 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6864 -47.7181 -47.5230 4.2241 -0.7916 0.1757

JOB |

Energies

Energy Value Units
SCF Done: -343.608555383 Eh
Zero-point correction 0.149944 Eh
Thermal correction to Energy 0.159433 Eh
Thermal correction to Enthalpy 0.160377 Eh
Thermal correction to Gibbs Free Energy 0.114481 Eh
Sum of electronic and zero-point Energies -343.458611 Eh
Sum of electronic and thermal Energies -343.449123 Eh
Sum of electronic and thermal Enthalpies -343.448178 Eh
Sum of electronic and thermal Free Energies -343.494075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9431 0.7787 -0.7586 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4133 -47.9346 -47.5446 4.8475 1.0116 -0.2806

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