GENERAL INFO

Title: 000013923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -628.707541782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 1.5977 -0.1674 3.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9029 -79.7044 -74.6131 -7.1952 5.9201 -0.1005

JOB |

Energies

Energy Value Units
SCF Done: -628.707559693 Eh
Zero-point correction 0.241475 Eh
Thermal correction to Energy 0.255768 Eh
Thermal correction to Enthalpy 0.256712 Eh
Thermal correction to Gibbs Free Energy 0.198533 Eh
Sum of electronic and zero-point Energies -628.466085 Eh
Sum of electronic and thermal Energies -628.451792 Eh
Sum of electronic and thermal Enthalpies -628.450847 Eh
Sum of electronic and thermal Free Energies -628.509027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2074 -1.3072 0.8087 3.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0910 -79.5983 -74.5922 4.1345 -7.9835 1.7580

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