GENERAL INFO

Title: 000022062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -1917.21630164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0264 -1.8695 2.1078 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8002 -160.4479 -160.6812 2.4262 -6.6666 6.1101

JOB |

Energies

Energy Value Units
SCF Done: -1917.21635486 Eh
Zero-point correction 0.484326 Eh
Thermal correction to Energy 0.514743 Eh
Thermal correction to Enthalpy 0.515688 Eh
Thermal correction to Gibbs Free Energy 0.416226 Eh
Sum of electronic and zero-point Energies -1916.732029 Eh
Sum of electronic and thermal Energies -1916.701611 Eh
Sum of electronic and thermal Enthalpies -1916.700667 Eh
Sum of electronic and thermal Free Energies -1916.800128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8378 2.3954 -1.5970 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9582 -162.1798 -158.0619 -2.8332 5.1497 5.1819

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