GENERAL INFO

Title: 000154973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1354.09988068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9228 -2.2067 3.1099 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8267 -103.2702 -107.7665 7.3375 -7.9842 12.3079

JOB |

Energies

Energy Value Units
SCF Done: -1354.09988592 Eh
Zero-point correction 0.232758 Eh
Thermal correction to Energy 0.250649 Eh
Thermal correction to Enthalpy 0.251594 Eh
Thermal correction to Gibbs Free Energy 0.183176 Eh
Sum of electronic and zero-point Energies -1353.867127 Eh
Sum of electronic and thermal Energies -1353.849237 Eh
Sum of electronic and thermal Enthalpies -1353.848292 Eh
Sum of electronic and thermal Free Energies -1353.916710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0893 2.2794 3.0019 3.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9920 -102.4372 -106.2811 7.3028 7.1840 -11.1726

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