GENERAL INFO

Title: 000242264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O
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: -738.097067342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5603 8.7460 2.4077 13.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8146 -89.0430 -95.4726 20.2678 1.3296 -2.1243

JOB |

Energies

Energy Value Units
SCF Done: -738.096925378 Eh
Zero-point correction 0.250478 Eh
Thermal correction to Energy 0.266813 Eh
Thermal correction to Enthalpy 0.267758 Eh
Thermal correction to Gibbs Free Energy 0.205000 Eh
Sum of electronic and zero-point Energies -737.846447 Eh
Sum of electronic and thermal Energies -737.830112 Eh
Sum of electronic and thermal Enthalpies -737.829168 Eh
Sum of electronic and thermal Free Energies -737.891925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7842 8.1827 -3.3151 13.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3430 -88.9755 -95.6361 -21.6882 4.1333 0.7106

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