GENERAL INFO

Title: 000178629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 2 P 1 S 3
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: -2497.05684679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3071 2.1173 -1.2622 2.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4445 -157.5276 -202.5717 4.1376 8.0209 -2.6512

JOB |

Energies

Energy Value Units
SCF Done: -2497.05681038 Eh
Zero-point correction 0.361641 Eh
Thermal correction to Energy 0.390595 Eh
Thermal correction to Enthalpy 0.391539 Eh
Thermal correction to Gibbs Free Energy 0.292269 Eh
Sum of electronic and zero-point Energies -2496.695169 Eh
Sum of electronic and thermal Energies -2496.666216 Eh
Sum of electronic and thermal Enthalpies -2496.665271 Eh
Sum of electronic and thermal Free Energies -2496.764542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7196 -1.7722 -1.2995 2.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7044 -162.7310 -202.1365 -3.5414 0.3672 9.1615

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