GENERAL INFO

Title: 000043068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 1
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: -761.280387861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9570 -0.0551 -3.7301 6.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2086 -102.5027 -100.1242 -8.7990 -20.5711 1.9751

JOB |

Energies

Energy Value Units
SCF Done: -761.280419249 Eh
Zero-point correction 0.289317 Eh
Thermal correction to Energy 0.307386 Eh
Thermal correction to Enthalpy 0.308330 Eh
Thermal correction to Gibbs Free Energy 0.240671 Eh
Sum of electronic and zero-point Energies -760.991102 Eh
Sum of electronic and thermal Energies -760.973033 Eh
Sum of electronic and thermal Enthalpies -760.972089 Eh
Sum of electronic and thermal Free Energies -761.039748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9530 -2.5743 2.7070 6.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4568 -102.4125 -100.4809 -8.6232 21.4054 -1.4283

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