GENERAL INFO

Title: 000034331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 1 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: -1679.59640658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2602 -2.8928 -0.2551 3.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7368 -146.6338 -147.9378 6.4029 5.6181 -2.6993

JOB |

Energies

Energy Value Units
SCF Done: -1679.59637170 Eh
Zero-point correction 0.370227 Eh
Thermal correction to Energy 0.397258 Eh
Thermal correction to Enthalpy 0.398202 Eh
Thermal correction to Gibbs Free Energy 0.308608 Eh
Sum of electronic and zero-point Energies -1679.226145 Eh
Sum of electronic and thermal Energies -1679.199114 Eh
Sum of electronic and thermal Enthalpies -1679.198170 Eh
Sum of electronic and thermal Free Energies -1679.287764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2022 0.1621 2.9449 3.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9606 -146.7806 -148.0717 6.9206 6.2376 -2.3216

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