GENERAL INFO

Title: 000273055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N6P2S2
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: -2356.90673276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0096 -2.4636 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7244 -173.1009 -177.9103 -4.8318 0.0558 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -2356.90673464 Eh
Zero-point correction 0.443336 Eh
Thermal correction to Energy 0.473800 Eh
Thermal correction to Enthalpy 0.474745 Eh
Thermal correction to Gibbs Free Energy 0.376898 Eh
Sum of electronic and zero-point Energies -2356.463399 Eh
Sum of electronic and thermal Energies -2356.432934 Eh
Sum of electronic and thermal Enthalpies -2356.431990 Eh
Sum of electronic and thermal Free Energies -2356.529837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0049 -2.4636 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7484 -173.0760 -176.7857 -4.8851 0.0837 0.0301

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