GENERAL INFO

Title: 000078647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1618.55918335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8010 -1.9645 0.6058 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8254 -124.3361 -141.3557 -0.8506 -0.3491 -2.5916

JOB |

Energies

Energy Value Units
SCF Done: -1618.55925567 Eh
Zero-point correction 0.259349 Eh
Thermal correction to Energy 0.279801 Eh
Thermal correction to Enthalpy 0.280745 Eh
Thermal correction to Gibbs Free Energy 0.207918 Eh
Sum of electronic and zero-point Energies -1618.299906 Eh
Sum of electronic and thermal Energies -1618.279455 Eh
Sum of electronic and thermal Enthalpies -1618.278511 Eh
Sum of electronic and thermal Free Energies -1618.351338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4263 -2.2961 -0.3885 2.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3006 -124.1686 -141.6038 -5.3837 -0.4729 1.0386

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