GENERAL INFO

Title: 000009274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -1446.20639172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 -2.5110 -1.7788 3.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2366 -78.1939 -82.8925 0.4177 -1.7133 -5.0239

JOB |

Energies

Energy Value Units
SCF Done: -1446.20639086 Eh
Zero-point correction 0.149768 Eh
Thermal correction to Energy 0.163542 Eh
Thermal correction to Enthalpy 0.164486 Eh
Thermal correction to Gibbs Free Energy 0.107685 Eh
Sum of electronic and zero-point Energies -1446.056623 Eh
Sum of electronic and thermal Energies -1446.042849 Eh
Sum of electronic and thermal Enthalpies -1446.041905 Eh
Sum of electronic and thermal Free Energies -1446.098706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 2.5928 1.6864 3.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2612 -76.9029 -83.0501 -0.7114 1.2369 -5.0687

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