GENERAL INFO

Title: 000021468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -590.679813428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9966 -1.3594 0.0039 1.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4028 -62.6106 -83.3024 -4.9964 -0.3672 0.2601

JOB |

Energies

Energy Value Units
SCF Done: -590.679813848 Eh
Zero-point correction 0.234899 Eh
Thermal correction to Energy 0.249199 Eh
Thermal correction to Enthalpy 0.250143 Eh
Thermal correction to Gibbs Free Energy 0.193681 Eh
Sum of electronic and zero-point Energies -590.444915 Eh
Sum of electronic and thermal Energies -590.430615 Eh
Sum of electronic and thermal Enthalpies -590.429671 Eh
Sum of electronic and thermal Free Energies -590.486132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9967 1.3592 -0.0166 1.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6776 -62.6158 -83.3057 4.8059 0.0826 0.0383

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