GENERAL INFO

Title: 000178602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -1395.20671064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0736 -1.4654 -2.8711 3.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2642 -111.4988 -126.3217 1.7109 -2.1508 -5.9556

JOB |

Energies

Energy Value Units
SCF Done: -1395.20675901 Eh
Zero-point correction 0.361865 Eh
Thermal correction to Energy 0.382100 Eh
Thermal correction to Enthalpy 0.383044 Eh
Thermal correction to Gibbs Free Energy 0.312083 Eh
Sum of electronic and zero-point Energies -1394.844894 Eh
Sum of electronic and thermal Energies -1394.824659 Eh
Sum of electronic and thermal Enthalpies -1394.823715 Eh
Sum of electronic and thermal Free Energies -1394.894676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9712 0.3738 -2.7407 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2905 -114.1728 -124.9353 -0.8762 7.1676 2.6224

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