GENERAL INFO

Title: 000195970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 O 3
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: -1020.91429620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8678 2.6299 -2.6921 9.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8763 -116.4528 -120.1871 -27.1578 -21.1539 -5.2719

JOB |

Energies

Energy Value Units
SCF Done: -1020.91423575 Eh
Zero-point correction 0.309280 Eh
Thermal correction to Energy 0.331164 Eh
Thermal correction to Enthalpy 0.332109 Eh
Thermal correction to Gibbs Free Energy 0.254463 Eh
Sum of electronic and zero-point Energies -1020.604956 Eh
Sum of electronic and thermal Energies -1020.583071 Eh
Sum of electronic and thermal Enthalpies -1020.582127 Eh
Sum of electronic and thermal Free Energies -1020.659773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8920 -0.2469 -3.6975 9.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7052 -120.7742 -113.1205 -33.1733 3.3818 -2.7007

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