GENERAL INFO

Title: 000027388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18545
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: -836.436804179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8752 0.0257 1.2756 4.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3588 -116.0278 -104.4972 12.6286 8.8809 -1.9037

JOB |

Energies

Energy Value Units
SCF Done: -836.436787324 Eh
Zero-point correction 0.294907 Eh
Thermal correction to Energy 0.313965 Eh
Thermal correction to Enthalpy 0.314909 Eh
Thermal correction to Gibbs Free Energy 0.242280 Eh
Sum of electronic and zero-point Energies -836.141880 Eh
Sum of electronic and thermal Energies -836.122822 Eh
Sum of electronic and thermal Enthalpies -836.121878 Eh
Sum of electronic and thermal Free Energies -836.194508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9141 -1.1514 0.0092 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8968 -104.1452 -115.7193 9.4624 12.8748 -1.1554

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