GENERAL INFO

Title: 000116062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1314.84328140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9648 -1.6182 1.9390 2.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9405 -87.5071 -107.3083 1.0203 7.1163 -1.4480

JOB |

Energies

Energy Value Units
SCF Done: -1314.84324118 Eh
Zero-point correction 0.203651 Eh
Thermal correction to Energy 0.220041 Eh
Thermal correction to Enthalpy 0.220985 Eh
Thermal correction to Gibbs Free Energy 0.156783 Eh
Sum of electronic and zero-point Energies -1314.639590 Eh
Sum of electronic and thermal Energies -1314.623200 Eh
Sum of electronic and thermal Enthalpies -1314.622256 Eh
Sum of electronic and thermal Free Energies -1314.686458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9354 1.7710 1.8155 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6948 -87.3500 -107.1837 1.3415 -7.1161 -0.1082

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