GENERAL INFO

Title: 000109032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -797.266250149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5819 -1.3072 -0.1520 4.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5221 -90.4089 -106.1273 21.6903 -0.0850 0.2469

JOB |

Energies

Energy Value Units
SCF Done: -797.266248154 Eh
Zero-point correction 0.267080 Eh
Thermal correction to Energy 0.285503 Eh
Thermal correction to Enthalpy 0.286447 Eh
Thermal correction to Gibbs Free Energy 0.219460 Eh
Sum of electronic and zero-point Energies -796.999168 Eh
Sum of electronic and thermal Energies -796.980745 Eh
Sum of electronic and thermal Enthalpies -796.979801 Eh
Sum of electronic and thermal Free Energies -797.046788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5523 -1.4141 0.0540 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7022 -91.5626 -106.1445 -21.6007 -0.1062 -0.0720

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