GENERAL INFO

Title: 000290175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2
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: -381.717953382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0177 -2.6990 0.1686 5.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7981 -43.9857 -55.3995 4.0063 -0.4048 -0.3249

JOB |

Energies

Energy Value Units
SCF Done: -381.717920432 Eh
Zero-point correction 0.159421 Eh
Thermal correction to Energy 0.168188 Eh
Thermal correction to Enthalpy 0.169132 Eh
Thermal correction to Gibbs Free Energy 0.126117 Eh
Sum of electronic and zero-point Energies -381.558500 Eh
Sum of electronic and thermal Energies -381.549732 Eh
Sum of electronic and thermal Enthalpies -381.548788 Eh
Sum of electronic and thermal Free Energies -381.591804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7550 3.1396 -0.1678 5.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0745 -45.2103 -55.4052 -6.6213 0.4730 -0.2041

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