GENERAL INFO

Title: 000230035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33O2PS5
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: -3148.00372189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2316 -4.8185 -1.5049 5.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1420 -212.9899 -195.1039 -12.6002 0.5877 -4.7679

JOB |

Energies

Energy Value Units
SCF Done: -3148.00365082 Eh
Zero-point correction 0.471070 Eh
Thermal correction to Energy 0.505984 Eh
Thermal correction to Enthalpy 0.506929 Eh
Thermal correction to Gibbs Free Energy 0.401090 Eh
Sum of electronic and zero-point Energies -3147.532581 Eh
Sum of electronic and thermal Energies -3147.497666 Eh
Sum of electronic and thermal Enthalpies -3147.496722 Eh
Sum of electronic and thermal Free Energies -3147.602561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 4.8332 0.8408 5.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3761 -213.7881 -192.9792 -7.9930 -5.3543 -3.2138

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