GENERAL INFO

Title: 000215552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26NO4PS
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: -1566.61507178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2808 2.4150 2.6020 3.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4058 -133.9148 -141.5017 1.6146 -12.3891 10.6380

JOB |

Energies

Energy Value Units
SCF Done: -1566.61481025 Eh
Zero-point correction 0.374166 Eh
Thermal correction to Energy 0.399390 Eh
Thermal correction to Enthalpy 0.400334 Eh
Thermal correction to Gibbs Free Energy 0.317634 Eh
Sum of electronic and zero-point Energies -1566.240644 Eh
Sum of electronic and thermal Energies -1566.215420 Eh
Sum of electronic and thermal Enthalpies -1566.214476 Eh
Sum of electronic and thermal Free Energies -1566.297176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5031 3.2829 -1.1032 3.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1620 -127.3695 -141.6654 -12.1998 -11.7706 -5.7644

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