GENERAL INFO

Title: 000279965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N2O3PS
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: -1583.57599267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 -1.7923 -1.5763 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1116 -126.6736 -150.1039 -3.9509 -8.3686 -7.3678

JOB |

Energies

Energy Value Units
SCF Done: -1583.57580653 Eh
Zero-point correction 0.369726 Eh
Thermal correction to Energy 0.395808 Eh
Thermal correction to Enthalpy 0.396752 Eh
Thermal correction to Gibbs Free Energy 0.313041 Eh
Sum of electronic and zero-point Energies -1583.206081 Eh
Sum of electronic and thermal Energies -1583.179999 Eh
Sum of electronic and thermal Enthalpies -1583.179055 Eh
Sum of electronic and thermal Free Energies -1583.262766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7914 1.6240 -1.9040 3.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7006 -125.7917 -148.7083 -3.0551 12.5421 4.7773

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