GENERAL INFO

Title: 000273054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28N6P2S2
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: -2317.65560124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9124 -0.2785 -0.2036 1.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7365 -178.6764 -154.6919 -20.0309 5.4143 5.4728

JOB |

Energies

Energy Value Units
SCF Done: -2317.65559057 Eh
Zero-point correction 0.414889 Eh
Thermal correction to Energy 0.444253 Eh
Thermal correction to Enthalpy 0.445197 Eh
Thermal correction to Gibbs Free Energy 0.348418 Eh
Sum of electronic and zero-point Energies -2317.240701 Eh
Sum of electronic and thermal Energies -2317.211338 Eh
Sum of electronic and thermal Enthalpies -2317.210394 Eh
Sum of electronic and thermal Free Energies -2317.307173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 -0.2638 -0.3800 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2681 -154.9498 -176.5419 -6.0159 20.0793 5.7306

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