GENERAL INFO

Title: 000101413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 6 P 2 S 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: -2277.20115346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0047 -0.0071 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9277 -148.6000 -177.2798 -5.5587 18.3255 10.1993

JOB |

Energies

Energy Value Units
SCF Done: -2277.20109551 Eh
Zero-point correction 0.366577 Eh
Thermal correction to Energy 0.391450 Eh
Thermal correction to Enthalpy 0.392395 Eh
Thermal correction to Gibbs Free Energy 0.309661 Eh
Sum of electronic and zero-point Energies -2276.834519 Eh
Sum of electronic and thermal Energies -2276.809645 Eh
Sum of electronic and thermal Enthalpies -2276.808701 Eh
Sum of electronic and thermal Free Energies -2276.891434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0065 0.0050 0.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0434 -145.2789 -177.4819 -0.4692 -21.4232 0.6395

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