GENERAL INFO

Title: 000178588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 2 O 2 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: -1352.57488485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3816 0.0326 1.0312 1.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6180 -94.0503 -112.9884 1.1342 2.2957 -0.8319

JOB |

Energies

Energy Value Units
SCF Done: -1352.57487686 Eh
Zero-point correction 0.279669 Eh
Thermal correction to Energy 0.297885 Eh
Thermal correction to Enthalpy 0.298829 Eh
Thermal correction to Gibbs Free Energy 0.231524 Eh
Sum of electronic and zero-point Energies -1352.295208 Eh
Sum of electronic and thermal Energies -1352.276992 Eh
Sum of electronic and thermal Enthalpies -1352.276048 Eh
Sum of electronic and thermal Free Energies -1352.343353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4680 -0.2720 -0.9572 1.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4005 -95.4451 -111.9046 -0.6117 1.1001 -5.2709

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