GENERAL INFO

Title: 000058400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 5
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: -667.726588652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7947 2.3287 2.7950 4.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4500 -73.9260 -96.8752 -12.0111 -1.4633 7.7205

JOB |

Energies

Energy Value Units
SCF Done: -667.726593782 Eh
Zero-point correction 0.334855 Eh
Thermal correction to Energy 0.353991 Eh
Thermal correction to Enthalpy 0.354935 Eh
Thermal correction to Gibbs Free Energy 0.285735 Eh
Sum of electronic and zero-point Energies -667.391738 Eh
Sum of electronic and thermal Energies -667.372602 Eh
Sum of electronic and thermal Enthalpies -667.371658 Eh
Sum of electronic and thermal Free Energies -667.440859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0217 -2.1186 -2.7256 4.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9381 -75.9072 -97.8124 13.3495 1.5252 6.7889

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