GENERAL INFO

Title: 000192189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -662.949402058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 3.1926 -0.1468 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4926 -72.3786 -94.2836 -4.1401 -5.5369 -3.6940

JOB |

Energies

Energy Value Units
SCF Done: -662.949402486 Eh
Zero-point correction 0.247668 Eh
Thermal correction to Energy 0.262318 Eh
Thermal correction to Enthalpy 0.263262 Eh
Thermal correction to Gibbs Free Energy 0.204396 Eh
Sum of electronic and zero-point Energies -662.701734 Eh
Sum of electronic and thermal Energies -662.687084 Eh
Sum of electronic and thermal Enthalpies -662.686140 Eh
Sum of electronic and thermal Free Energies -662.745006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6971 -3.2178 0.2739 3.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8134 -71.1158 -96.2484 -1.7270 4.6123 0.1088

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