GENERAL INFO

Title: 000168082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 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: -629.929868670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4036 -0.9130 -2.9490 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1408 -84.9309 -76.4687 -9.9000 5.1042 -2.0519

JOB |

Energies

Energy Value Units
SCF Done: -629.929864674 Eh
Zero-point correction 0.264077 Eh
Thermal correction to Energy 0.278933 Eh
Thermal correction to Enthalpy 0.279877 Eh
Thermal correction to Gibbs Free Energy 0.220397 Eh
Sum of electronic and zero-point Energies -629.665787 Eh
Sum of electronic and thermal Energies -629.650931 Eh
Sum of electronic and thermal Enthalpies -629.649987 Eh
Sum of electronic and thermal Free Energies -629.709467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6603 2.3741 -1.2537 5.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7808 -75.6904 -87.7006 -7.5876 -9.8719 -2.2931

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