GENERAL INFO

Title: 000175840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -1563.96315037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3463 1.7696 1.2112 2.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2770 -93.1398 -106.1292 -2.4795 -0.2261 2.7067

JOB |

Energies

Energy Value Units
SCF Done: -1563.96310392 Eh
Zero-point correction 0.233322 Eh
Thermal correction to Energy 0.251120 Eh
Thermal correction to Enthalpy 0.252064 Eh
Thermal correction to Gibbs Free Energy 0.186224 Eh
Sum of electronic and zero-point Energies -1563.729782 Eh
Sum of electronic and thermal Energies -1563.711984 Eh
Sum of electronic and thermal Enthalpies -1563.711040 Eh
Sum of electronic and thermal Free Energies -1563.776880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3544 1.9524 -0.8855 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2502 -93.1939 -106.8612 2.4781 0.3613 0.0344

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