GENERAL INFO

Title: 000178592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 O 1 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: -1355.95077290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3881 3.2267 1.4476 3.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6299 -107.1991 -116.7188 0.1508 1.3259 -6.9011

JOB |

Energies

Energy Value Units
SCF Done: -1355.95070350 Eh
Zero-point correction 0.332026 Eh
Thermal correction to Energy 0.352023 Eh
Thermal correction to Enthalpy 0.352967 Eh
Thermal correction to Gibbs Free Energy 0.281722 Eh
Sum of electronic and zero-point Energies -1355.618677 Eh
Sum of electronic and thermal Energies -1355.598681 Eh
Sum of electronic and thermal Enthalpies -1355.597737 Eh
Sum of electronic and thermal Free Energies -1355.668981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3827 -0.5828 1.6302 3.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5384 -104.1902 -116.7567 1.0038 6.9692 -1.7834

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