GENERAL INFO

Title: 000223707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5
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: -662.942576394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4360 1.4889 0.7642 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4149 -93.5235 -91.1477 4.6019 2.7757 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -662.942613982 Eh
Zero-point correction 0.247097 Eh
Thermal correction to Energy 0.261977 Eh
Thermal correction to Enthalpy 0.262921 Eh
Thermal correction to Gibbs Free Energy 0.204324 Eh
Sum of electronic and zero-point Energies -662.695517 Eh
Sum of electronic and thermal Energies -662.680637 Eh
Sum of electronic and thermal Enthalpies -662.679693 Eh
Sum of electronic and thermal Free Energies -662.738290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4253 -1.5687 -0.6267 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1087 -93.5514 -91.2088 -4.6566 -2.1947 0.0961

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