GENERAL INFO

Title: 000201360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 O 5 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: -1429.47272216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0941 0.2484 -0.4606 1.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5947 -99.0423 -110.5831 5.0987 6.3804 -1.2967

JOB |

Energies

Energy Value Units
SCF Done: -1429.47279085 Eh
Zero-point correction 0.251840 Eh
Thermal correction to Energy 0.271179 Eh
Thermal correction to Enthalpy 0.272123 Eh
Thermal correction to Gibbs Free Energy 0.200692 Eh
Sum of electronic and zero-point Energies -1429.220951 Eh
Sum of electronic and thermal Energies -1429.201612 Eh
Sum of electronic and thermal Enthalpies -1429.200667 Eh
Sum of electronic and thermal Free Energies -1429.272098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0791 -0.1907 0.5250 1.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4753 -100.5811 -110.7709 1.8852 3.4043 3.8354

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