GENERAL INFO

Title: 000093750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 7
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: -732.996595562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8047 2.1775 1.0422 10.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1417 -89.5219 -98.4825 -22.7911 -7.6603 4.9557

JOB |

Energies

Energy Value Units
SCF Done: -732.996570114 Eh
Zero-point correction 0.226377 Eh
Thermal correction to Energy 0.242709 Eh
Thermal correction to Enthalpy 0.243654 Eh
Thermal correction to Gibbs Free Energy 0.181618 Eh
Sum of electronic and zero-point Energies -732.770193 Eh
Sum of electronic and thermal Energies -732.753861 Eh
Sum of electronic and thermal Enthalpies -732.752916 Eh
Sum of electronic and thermal Free Energies -732.814952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8519 2.2139 -0.0194 10.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6981 -86.1999 -100.7141 24.4632 0.2753 -0.0494

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