GENERAL INFO

Title: 000163723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -836.424716064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0749 -6.7132 -0.9644 6.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4035 -125.6643 -106.0134 9.5369 4.4787 -1.0805

JOB |

Energies

Energy Value Units
SCF Done: -836.424740425 Eh
Zero-point correction 0.292695 Eh
Thermal correction to Energy 0.311081 Eh
Thermal correction to Enthalpy 0.312025 Eh
Thermal correction to Gibbs Free Energy 0.246286 Eh
Sum of electronic and zero-point Energies -836.132046 Eh
Sum of electronic and thermal Energies -836.113659 Eh
Sum of electronic and thermal Enthalpies -836.112715 Eh
Sum of electronic and thermal Free Energies -836.178454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 -6.7402 -0.7525 6.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5235 -127.6094 -105.8745 9.9707 4.7126 -0.7043

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