GENERAL INFO

Title: 000298842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17O2PS2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1716.19045072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7989 0.9312 3.8506 4.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2257 -104.7199 -132.1175 0.4525 9.4288 -2.1915

JOB |

Energies

Energy Value Units
SCF Done: -1716.19035798 Eh
Zero-point correction 0.259397 Eh
Thermal correction to Energy 0.278590 Eh
Thermal correction to Enthalpy 0.279534 Eh
Thermal correction to Gibbs Free Energy 0.207489 Eh
Sum of electronic and zero-point Energies -1715.930961 Eh
Sum of electronic and thermal Energies -1715.911768 Eh
Sum of electronic and thermal Enthalpies -1715.910824 Eh
Sum of electronic and thermal Free Energies -1715.982869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1875 -0.6521 -3.8086 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2311 -104.5544 -127.9685 0.4600 -9.8770 0.3036

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