GENERAL INFO

Title: 000070461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1048.20639791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7202 -4.1639 -0.1828 4.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3013 -73.8288 -63.0139 0.7001 -4.2460 -0.5472

JOB |

Energies

Energy Value Units
SCF Done: -1048.20644850 Eh
Zero-point correction 0.149162 Eh
Thermal correction to Energy 0.160893 Eh
Thermal correction to Enthalpy 0.161837 Eh
Thermal correction to Gibbs Free Energy 0.107540 Eh
Sum of electronic and zero-point Energies -1048.057287 Eh
Sum of electronic and thermal Energies -1048.045556 Eh
Sum of electronic and thermal Enthalpies -1048.044612 Eh
Sum of electronic and thermal Free Energies -1048.098909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9784 -3.9543 1.1397 4.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7429 -70.1672 -63.7817 -0.6044 -4.3294 3.9513

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