GENERAL INFO

Title: 000227525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5
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: -741.441535070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9975 1.2498 1.6115 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7579 -106.1371 -99.3939 1.9597 6.0925 1.5858

JOB |

Energies

Energy Value Units
SCF Done: -741.441559151 Eh
Zero-point correction 0.303512 Eh
Thermal correction to Energy 0.321156 Eh
Thermal correction to Enthalpy 0.322100 Eh
Thermal correction to Gibbs Free Energy 0.254704 Eh
Sum of electronic and zero-point Energies -741.138047 Eh
Sum of electronic and thermal Energies -741.120404 Eh
Sum of electronic and thermal Enthalpies -741.119459 Eh
Sum of electronic and thermal Free Energies -741.186855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9411 -2.0932 -0.0050 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2251 -100.5258 -105.0978 -5.2525 -2.1675 2.9724

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