GENERAL INFO

Title: 000102867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 7 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: -1735.57564424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 -0.9622 -3.1347 3.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2033 -145.1194 -138.0965 11.4855 -7.4408 0.1269

JOB |

Energies

Energy Value Units
SCF Done: -1735.57551800 Eh
Zero-point correction 0.346403 Eh
Thermal correction to Energy 0.373569 Eh
Thermal correction to Enthalpy 0.374513 Eh
Thermal correction to Gibbs Free Energy 0.283853 Eh
Sum of electronic and zero-point Energies -1735.229115 Eh
Sum of electronic and thermal Energies -1735.201949 Eh
Sum of electronic and thermal Enthalpies -1735.201005 Eh
Sum of electronic and thermal Free Energies -1735.291665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7153 -1.5851 2.3146 3.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1247 -133.1592 -142.1145 -7.2514 -11.0261 5.0707

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