GENERAL INFO

Title: 000023100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -760.271884739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.3543 0.0008 1.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2217 -78.8208 -103.9842 -0.0118 12.4539 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -760.271892741 Eh
Zero-point correction 0.282609 Eh
Thermal correction to Energy 0.300149 Eh
Thermal correction to Enthalpy 0.301093 Eh
Thermal correction to Gibbs Free Energy 0.231019 Eh
Sum of electronic and zero-point Energies -759.989284 Eh
Sum of electronic and thermal Energies -759.971744 Eh
Sum of electronic and thermal Enthalpies -759.970800 Eh
Sum of electronic and thermal Free Energies -760.040873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 1.3543 -0.0004 1.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0093 -78.9389 -104.1965 0.0074 -12.3857 0.0025

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