GENERAL INFO

Title: 000097572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 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: -1028.37176707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2766 -0.4867 -1.9088 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7761 -64.8434 -65.9382 1.9173 3.3398 -7.0090

JOB |

Energies

Energy Value Units
SCF Done: -1028.37171272 Eh
Zero-point correction 0.161968 Eh
Thermal correction to Energy 0.173829 Eh
Thermal correction to Enthalpy 0.174773 Eh
Thermal correction to Gibbs Free Energy 0.123021 Eh
Sum of electronic and zero-point Energies -1028.209745 Eh
Sum of electronic and thermal Energies -1028.197884 Eh
Sum of electronic and thermal Enthalpies -1028.196940 Eh
Sum of electronic and thermal Free Energies -1028.248692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 0.9646 -1.7576 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9004 -58.9949 -72.8967 -0.6732 4.1698 1.1874

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