GENERAL INFO

Title: 000018609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 O 5 P 2 S 2
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: -2327.42454672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1830 -2.3393 -5.0217 5.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8220 -149.2293 -172.5995 13.1056 -4.0591 -10.2193

JOB |

Energies

Energy Value Units
SCF Done: -2327.42439143 Eh
Zero-point correction 0.398395 Eh
Thermal correction to Energy 0.428338 Eh
Thermal correction to Enthalpy 0.429282 Eh
Thermal correction to Gibbs Free Energy 0.331222 Eh
Sum of electronic and zero-point Energies -2327.025997 Eh
Sum of electronic and thermal Energies -2326.996054 Eh
Sum of electronic and thermal Enthalpies -2326.995110 Eh
Sum of electronic and thermal Free Energies -2327.093170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1128 0.5139 5.5191 5.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0216 -158.2365 -172.6713 3.8870 -1.4217 -0.7348

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