GENERAL INFO

Title: 000240644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N5O3
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: -969.286399100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6242 -1.3367 -1.3662 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8510 -121.6084 -115.8197 -16.4809 -4.8347 -2.6906

JOB |

Energies

Energy Value Units
SCF Done: -969.286420359 Eh
Zero-point correction 0.363514 Eh
Thermal correction to Energy 0.385085 Eh
Thermal correction to Enthalpy 0.386029 Eh
Thermal correction to Gibbs Free Energy 0.313231 Eh
Sum of electronic and zero-point Energies -968.922906 Eh
Sum of electronic and thermal Energies -968.901336 Eh
Sum of electronic and thermal Enthalpies -968.900392 Eh
Sum of electronic and thermal Free Energies -968.973189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6515 1.5974 1.0069 2.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9301 -121.2183 -115.2134 16.5036 3.2050 -2.5577

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