GENERAL INFO

Title: 000187429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 O 3 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: -1505.11284219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3217 0.2640 -1.0402 4.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3882 -105.6002 -123.1267 15.5752 -8.3231 2.1614

JOB |

Energies

Energy Value Units
SCF Done: -1505.11286730 Eh
Zero-point correction 0.234896 Eh
Thermal correction to Energy 0.253954 Eh
Thermal correction to Enthalpy 0.254899 Eh
Thermal correction to Gibbs Free Energy 0.183519 Eh
Sum of electronic and zero-point Energies -1504.877972 Eh
Sum of electronic and thermal Energies -1504.858913 Eh
Sum of electronic and thermal Enthalpies -1504.857969 Eh
Sum of electronic and thermal Free Energies -1504.929348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3033 -0.4878 -1.0366 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8700 -112.8254 -122.8331 22.9620 -7.2392 3.9164

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