GENERAL INFO

Title: 000163778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 P 1 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: -1766.93627594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7108 -3.2738 -0.7518 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3293 -150.9761 -153.8592 -2.6568 -1.2137 -3.9653

JOB |

Energies

Energy Value Units
SCF Done: -1766.93618555 Eh
Zero-point correction 0.473779 Eh
Thermal correction to Energy 0.500879 Eh
Thermal correction to Enthalpy 0.501823 Eh
Thermal correction to Gibbs Free Energy 0.416459 Eh
Sum of electronic and zero-point Energies -1766.462407 Eh
Sum of electronic and thermal Energies -1766.435307 Eh
Sum of electronic and thermal Enthalpies -1766.434363 Eh
Sum of electronic and thermal Free Energies -1766.519726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7153 3.1580 -1.1434 3.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3374 -148.2915 -154.8217 -2.3534 1.4229 3.2568

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