GENERAL INFO

Title: 000250759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O2
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: -891.779489175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9345 4.5287 0.4386 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7300 -99.0056 -114.4361 -2.2542 5.8021 -2.6928

JOB |

Energies

Energy Value Units
SCF Done: -891.779480610 Eh
Zero-point correction 0.311300 Eh
Thermal correction to Energy 0.331348 Eh
Thermal correction to Enthalpy 0.332292 Eh
Thermal correction to Gibbs Free Energy 0.259964 Eh
Sum of electronic and zero-point Energies -891.468181 Eh
Sum of electronic and thermal Energies -891.448132 Eh
Sum of electronic and thermal Enthalpies -891.447188 Eh
Sum of electronic and thermal Free Energies -891.519516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 4.5267 -0.7153 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5766 -99.0943 -114.7207 3.6286 5.6792 1.4625

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