GENERAL INFO

Title: 000215553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30NO4PS
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: -1645.11726869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2743 2.7660 1.4501 3.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6834 -151.2073 -148.2702 11.2168 -3.8825 7.4986

JOB |

Energies

Energy Value Units
SCF Done: -1645.11721490 Eh
Zero-point correction 0.430997 Eh
Thermal correction to Energy 0.459009 Eh
Thermal correction to Enthalpy 0.459953 Eh
Thermal correction to Gibbs Free Energy 0.368525 Eh
Sum of electronic and zero-point Energies -1644.686218 Eh
Sum of electronic and thermal Energies -1644.658206 Eh
Sum of electronic and thermal Enthalpies -1644.657262 Eh
Sum of electronic and thermal Free Energies -1644.748689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8190 2.6409 -0.0913 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4150 -141.3345 -155.1210 -11.4999 -6.5180 -4.7950

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