GENERAL INFO

Title: 000268495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5
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: -740.166003176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3832 4.6142 5.1040 6.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2956 -98.5456 -116.8875 2.4269 -0.2422 -13.1137

JOB |

Energies

Energy Value Units
SCF Done: -740.165985712 Eh
Zero-point correction 0.278439 Eh
Thermal correction to Energy 0.294998 Eh
Thermal correction to Enthalpy 0.295942 Eh
Thermal correction to Gibbs Free Energy 0.231197 Eh
Sum of electronic and zero-point Energies -739.887546 Eh
Sum of electronic and thermal Energies -739.870988 Eh
Sum of electronic and thermal Enthalpies -739.870044 Eh
Sum of electronic and thermal Free Energies -739.934788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -6.8908 -0.0853 6.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3097 -120.5983 -96.5100 1.1241 2.7178 5.5491

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