GENERAL INFO

Title: 000179945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 O 3 P 1 S 1
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: -1702.58907455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0958 0.2533 1.2943 1.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6312 -143.0497 -151.9236 5.8926 2.6287 -6.6606

JOB |

Energies

Energy Value Units
SCF Done: -1702.58902021 Eh
Zero-point correction 0.392535 Eh
Thermal correction to Energy 0.418848 Eh
Thermal correction to Enthalpy 0.419792 Eh
Thermal correction to Gibbs Free Energy 0.333259 Eh
Sum of electronic and zero-point Energies -1702.196485 Eh
Sum of electronic and thermal Energies -1702.170172 Eh
Sum of electronic and thermal Enthalpies -1702.169228 Eh
Sum of electronic and thermal Free Energies -1702.255762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2318 -0.4138 -1.1193 1.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6716 -141.2337 -156.7557 -4.5054 2.0958 3.9054

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