GENERAL INFO

Title: 000181958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 3 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: -1624.07309131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1851 -0.3045 0.1451 1.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1519 -127.9070 -154.0121 -0.3543 2.0847 0.5122

JOB |

Energies

Energy Value Units
SCF Done: -1624.07315435 Eh
Zero-point correction 0.340665 Eh
Thermal correction to Energy 0.364296 Eh
Thermal correction to Enthalpy 0.365240 Eh
Thermal correction to Gibbs Free Energy 0.282755 Eh
Sum of electronic and zero-point Energies -1623.732489 Eh
Sum of electronic and thermal Energies -1623.708859 Eh
Sum of electronic and thermal Enthalpies -1623.707914 Eh
Sum of electronic and thermal Free Energies -1623.790400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1939 -0.2597 -0.1517 1.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2071 -128.0133 -153.9926 -0.0083 2.2070 -0.1422

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