GENERAL INFO

Title: 000198297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 O 4 P 1 S 1
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: -1695.58461333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4989 1.7204 0.6614 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9061 -131.5168 -153.3213 10.4912 -0.4717 -0.6269

JOB |

Energies

Energy Value Units
SCF Done: -1695.58456319 Eh
Zero-point correction 0.361609 Eh
Thermal correction to Energy 0.386100 Eh
Thermal correction to Enthalpy 0.387044 Eh
Thermal correction to Gibbs Free Energy 0.304781 Eh
Sum of electronic and zero-point Energies -1695.222954 Eh
Sum of electronic and thermal Energies -1695.198463 Eh
Sum of electronic and thermal Enthalpies -1695.197519 Eh
Sum of electronic and thermal Free Energies -1695.279782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4513 -1.7830 -0.6732 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5934 -131.5366 -153.2503 -9.4403 1.3799 -1.1208

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