GENERAL INFO

Title: 000243398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClO3PS
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: -1970.48441875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0239 -0.3657 -0.4081 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4773 -134.4466 -142.5608 -5.4834 9.3539 2.9547

JOB |

Energies

Energy Value Units
SCF Done: -1970.48441965 Eh
Zero-point correction 0.335961 Eh
Thermal correction to Energy 0.360740 Eh
Thermal correction to Enthalpy 0.361685 Eh
Thermal correction to Gibbs Free Energy 0.276037 Eh
Sum of electronic and zero-point Energies -1970.148459 Eh
Sum of electronic and thermal Energies -1970.123679 Eh
Sum of electronic and thermal Enthalpies -1970.122735 Eh
Sum of electronic and thermal Free Energies -1970.208382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0468 0.2028 -0.4083 2.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7334 -133.5322 -142.5563 -4.3443 -9.6505 -2.0860

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