GENERAL INFO

Title: 000188056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32NO3PS
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: -1647.26354795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1405 -1.3863 -1.9032 2.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6728 -146.2219 -153.6319 -0.8097 -6.5231 -8.5540

JOB |

Energies

Energy Value Units
SCF Done: -1647.26310463 Eh
Zero-point correction 0.465281 Eh
Thermal correction to Energy 0.489302 Eh
Thermal correction to Enthalpy 0.490246 Eh
Thermal correction to Gibbs Free Energy 0.410692 Eh
Sum of electronic and zero-point Energies -1646.797823 Eh
Sum of electronic and thermal Energies -1646.773803 Eh
Sum of electronic and thermal Enthalpies -1646.772859 Eh
Sum of electronic and thermal Free Energies -1646.852413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0261 -1.1039 2.0846 2.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3504 -143.8150 -157.5440 -0.4099 -4.6208 6.4985

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