GENERAL INFO

Title: 000186180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 1 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: -1142.74562859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2540 -1.4657 -0.9798 1.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3465 -81.7187 -73.8764 0.0240 1.0521 4.9473

JOB |

Energies

Energy Value Units
SCF Done: -1142.74555589 Eh
Zero-point correction 0.193081 Eh
Thermal correction to Energy 0.207878 Eh
Thermal correction to Enthalpy 0.208822 Eh
Thermal correction to Gibbs Free Energy 0.149646 Eh
Sum of electronic and zero-point Energies -1142.552475 Eh
Sum of electronic and thermal Energies -1142.537678 Eh
Sum of electronic and thermal Enthalpies -1142.536734 Eh
Sum of electronic and thermal Free Energies -1142.595910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3679 0.4200 1.6912 1.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9032 -83.2075 -72.3382 -0.1532 -1.7280 -3.9229

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