GENERAL INFO

Title: 000199128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 2 P 1 S 2
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: -1946.91432212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0796 0.0904 -0.0687 0.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7401 -133.6103 -156.3705 2.2341 -0.7061 -5.7404

JOB |

Energies

Energy Value Units
SCF Done: -1946.91426413 Eh
Zero-point correction 0.338826 Eh
Thermal correction to Energy 0.363574 Eh
Thermal correction to Enthalpy 0.364519 Eh
Thermal correction to Gibbs Free Energy 0.278314 Eh
Sum of electronic and zero-point Energies -1946.575438 Eh
Sum of electronic and thermal Energies -1946.550690 Eh
Sum of electronic and thermal Enthalpies -1946.549745 Eh
Sum of electronic and thermal Free Energies -1946.635950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0897 0.0840 -0.0604 0.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1512 -132.1805 -157.3010 1.4208 0.1517 -3.3277

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