GENERAL INFO

Title: 000297709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O
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: -628.692478497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6093 2.1128 1.0082 3.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4515 -87.2161 -98.8936 -2.8053 7.2352 -1.4592

JOB |

Energies

Energy Value Units
SCF Done: -628.692462533 Eh
Zero-point correction 0.239987 Eh
Thermal correction to Energy 0.254238 Eh
Thermal correction to Enthalpy 0.255183 Eh
Thermal correction to Gibbs Free Energy 0.197954 Eh
Sum of electronic and zero-point Energies -628.452475 Eh
Sum of electronic and thermal Energies -628.438224 Eh
Sum of electronic and thermal Enthalpies -628.437280 Eh
Sum of electronic and thermal Free Energies -628.494509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5039 -0.6896 2.3548 3.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3916 -99.2386 -84.7464 -4.5767 1.7670 0.9915

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