GENERAL INFO

Title: 000178630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 3 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: -2572.12918605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5633 2.2391 -5.9942 6.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1376 -165.1215 -206.1846 -12.4548 -0.1900 1.0391

JOB |

Energies

Energy Value Units
SCF Done: -2572.12908481 Eh
Zero-point correction 0.364496 Eh
Thermal correction to Energy 0.393911 Eh
Thermal correction to Enthalpy 0.394856 Eh
Thermal correction to Gibbs Free Energy 0.297656 Eh
Sum of electronic and zero-point Energies -2571.764589 Eh
Sum of electronic and thermal Energies -2571.735173 Eh
Sum of electronic and thermal Enthalpies -2571.734229 Eh
Sum of electronic and thermal Free Energies -2571.831429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6309 1.3701 -5.6980 6.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4479 -185.7535 -202.7549 4.3582 3.3701 3.6189

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