GENERAL INFO

Title: 000163471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 2 P 1 S 2
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: -1696.57173858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4739 2.2073 -1.0756 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4626 -107.1831 -126.1597 5.7308 -9.4048 3.4133

JOB |

Energies

Energy Value Units
SCF Done: -1696.57166255 Eh
Zero-point correction 0.284545 Eh
Thermal correction to Energy 0.306187 Eh
Thermal correction to Enthalpy 0.307131 Eh
Thermal correction to Gibbs Free Energy 0.229685 Eh
Sum of electronic and zero-point Energies -1696.287117 Eh
Sum of electronic and thermal Energies -1696.265476 Eh
Sum of electronic and thermal Enthalpies -1696.264531 Eh
Sum of electronic and thermal Free Energies -1696.341978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3629 2.3062 1.1190 3.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5657 -107.7795 -126.0452 -5.8360 -10.3281 -3.0458

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