GENERAL INFO

Title: 000165540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 O 2 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: -1200.43426094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4489 2.4684 -3.4166 4.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1399 -87.1672 -87.2024 9.1938 -5.3445 0.2897

JOB |

Energies

Energy Value Units
SCF Done: -1200.43424738 Eh
Zero-point correction 0.174439 Eh
Thermal correction to Energy 0.188473 Eh
Thermal correction to Enthalpy 0.189417 Eh
Thermal correction to Gibbs Free Energy 0.131914 Eh
Sum of electronic and zero-point Energies -1200.259808 Eh
Sum of electronic and thermal Energies -1200.245775 Eh
Sum of electronic and thermal Enthalpies -1200.244830 Eh
Sum of electronic and thermal Free Energies -1200.302333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9016 -3.9107 -0.2179 4.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8052 -84.1339 -86.9452 -8.4320 -4.3599 0.7052

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