GENERAL INFO

Title: 000081038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1543.54417135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5103 3.3189 -1.0733 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6746 -110.4953 -129.8466 -16.2757 -26.6111 -0.9757

JOB |

Energies

Energy Value Units
SCF Done: -1543.54414788 Eh
Zero-point correction 0.265922 Eh
Thermal correction to Energy 0.288042 Eh
Thermal correction to Enthalpy 0.288986 Eh
Thermal correction to Gibbs Free Energy 0.210405 Eh
Sum of electronic and zero-point Energies -1543.278226 Eh
Sum of electronic and thermal Energies -1543.256106 Eh
Sum of electronic and thermal Enthalpies -1543.255162 Eh
Sum of electronic and thermal Free Energies -1543.333742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2879 3.5789 -0.9287 4.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5010 -112.3733 -127.8208 -14.9906 -27.5180 0.3231

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