GENERAL INFO

Title: 000291730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N6O4
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: -1173.42168501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 2.9892 1.5630 3.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8027 -148.4340 -141.5221 -7.1142 -3.0315 -9.2924

JOB |

Energies

Energy Value Units
SCF Done: -1173.42163911 Eh
Zero-point correction 0.348347 Eh
Thermal correction to Energy 0.371479 Eh
Thermal correction to Enthalpy 0.372423 Eh
Thermal correction to Gibbs Free Energy 0.293915 Eh
Sum of electronic and zero-point Energies -1173.073292 Eh
Sum of electronic and thermal Energies -1173.050160 Eh
Sum of electronic and thermal Enthalpies -1173.049216 Eh
Sum of electronic and thermal Free Energies -1173.127724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5449 -1.8997 2.7400 3.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8967 -144.1538 -146.6149 1.2308 -1.3720 10.2326

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