GENERAL INFO

Title: 000198445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 O 4 P 1 S 3
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: -2268.06514555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7092 1.1266 3.7449 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0310 -141.2409 -147.1036 6.6680 -13.8047 -2.6152

JOB |

Energies

Energy Value Units
SCF Done: -2268.06514552 Eh
Zero-point correction 0.333883 Eh
Thermal correction to Energy 0.360584 Eh
Thermal correction to Enthalpy 0.361528 Eh
Thermal correction to Gibbs Free Energy 0.272054 Eh
Sum of electronic and zero-point Energies -2267.731262 Eh
Sum of electronic and thermal Energies -2267.704562 Eh
Sum of electronic and thermal Enthalpies -2267.703617 Eh
Sum of electronic and thermal Free Energies -2267.793092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7786 -0.9579 2.7280 4.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9442 -143.5846 -137.9692 7.4253 9.5216 1.5360

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