GENERAL INFO

Title: 000273053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N6P2S2
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: -2355.66756402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1618 0.5152 -1.1403 1.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9937 -178.9972 -164.8784 -2.1329 -1.8239 -6.2102

JOB |

Energies

Energy Value Units
SCF Done: -2355.66754216 Eh
Zero-point correction 0.417993 Eh
Thermal correction to Energy 0.448565 Eh
Thermal correction to Enthalpy 0.449509 Eh
Thermal correction to Gibbs Free Energy 0.351491 Eh
Sum of electronic and zero-point Energies -2355.249549 Eh
Sum of electronic and thermal Energies -2355.218977 Eh
Sum of electronic and thermal Enthalpies -2355.218033 Eh
Sum of electronic and thermal Free Energies -2355.316052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0580 1.2596 0.0692 1.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6418 -162.6659 -181.4005 -0.1362 0.4663 1.8458

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