GENERAL INFO

Title: 000087763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 2 P 1 S 3
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: -2035.64759597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2671 1.3881 -1.5096 3.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9988 -110.3262 -117.9385 -2.7482 1.8634 -3.2413

JOB |

Energies

Energy Value Units
SCF Done: -2035.64754705 Eh
Zero-point correction 0.204457 Eh
Thermal correction to Energy 0.223352 Eh
Thermal correction to Enthalpy 0.224297 Eh
Thermal correction to Gibbs Free Energy 0.154329 Eh
Sum of electronic and zero-point Energies -2035.443090 Eh
Sum of electronic and thermal Energies -2035.424195 Eh
Sum of electronic and thermal Enthalpies -2035.423250 Eh
Sum of electronic and thermal Free Energies -2035.493218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2042 1.5310 -1.4641 3.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9040 -117.9278 -109.7660 0.5539 -1.7976 -2.9554

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