GENERAL INFO

Title: 000167940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1794.69334184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1731 -0.9241 1.9811 3.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9711 -114.0522 -139.9512 3.8686 -7.2497 7.1523

JOB |

Energies

Energy Value Units
SCF Done: -1794.69324819 Eh
Zero-point correction 0.315538 Eh
Thermal correction to Energy 0.338304 Eh
Thermal correction to Enthalpy 0.339248 Eh
Thermal correction to Gibbs Free Energy 0.257017 Eh
Sum of electronic and zero-point Energies -1794.377710 Eh
Sum of electronic and thermal Energies -1794.354944 Eh
Sum of electronic and thermal Enthalpies -1794.354000 Eh
Sum of electronic and thermal Free Energies -1794.436231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8772 -1.7110 1.7469 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6510 -125.5392 -137.5435 -8.8203 9.1542 2.9951

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