GENERAL INFO

Title: 000118799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108533
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: -836.486202612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3060 7.3369 0.0208 7.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2554 -87.0857 -113.1272 -0.4231 -12.4092 -2.1044

JOB |

Energies

Energy Value Units
SCF Done: -836.486175741 Eh
Zero-point correction 0.293950 Eh
Thermal correction to Energy 0.312735 Eh
Thermal correction to Enthalpy 0.313679 Eh
Thermal correction to Gibbs Free Energy 0.246152 Eh
Sum of electronic and zero-point Energies -836.192226 Eh
Sum of electronic and thermal Energies -836.173441 Eh
Sum of electronic and thermal Enthalpies -836.172497 Eh
Sum of electronic and thermal Free Energies -836.240024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3577 -7.3176 0.5040 7.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8679 -89.3957 -111.5861 0.1032 12.4018 -0.0116

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