GENERAL INFO

Title: 000099983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 6 O 4
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: -1174.62508392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3758 -0.9738 0.0509 3.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9758 -121.7820 -141.0944 -11.4518 3.6041 0.2956

JOB |

Energies

Energy Value Units
SCF Done: -1174.62509485 Eh
Zero-point correction 0.371068 Eh
Thermal correction to Energy 0.395185 Eh
Thermal correction to Enthalpy 0.396129 Eh
Thermal correction to Gibbs Free Energy 0.315326 Eh
Sum of electronic and zero-point Energies -1174.254026 Eh
Sum of electronic and thermal Energies -1174.229910 Eh
Sum of electronic and thermal Enthalpies -1174.228966 Eh
Sum of electronic and thermal Free Energies -1174.309769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3788 -0.8342 0.4830 3.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9548 -121.2119 -142.1122 -11.2411 4.4517 0.4747

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