GENERAL INFO

Title: 000130928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 5 O 2
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: -892.933774083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8396 -2.2495 -1.9082 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2605 -102.2872 -112.9546 13.8203 9.1959 4.5541

JOB |

Energies

Energy Value Units
SCF Done: -892.933769954 Eh
Zero-point correction 0.335636 Eh
Thermal correction to Energy 0.355264 Eh
Thermal correction to Enthalpy 0.356209 Eh
Thermal correction to Gibbs Free Energy 0.285080 Eh
Sum of electronic and zero-point Energies -892.598134 Eh
Sum of electronic and thermal Energies -892.578506 Eh
Sum of electronic and thermal Enthalpies -892.577561 Eh
Sum of electronic and thermal Free Energies -892.648690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8202 -2.2601 1.9143 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5314 -102.2572 -112.9185 -13.7222 9.0839 -4.5747

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