GENERAL INFO

Title: 000065827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 5 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: -1276.65619760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1544 -5.4715 -0.1206 5.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8946 -127.3650 -128.6718 14.4340 20.8164 -2.7177

JOB |

Energies

Energy Value Units
SCF Done: -1276.65613979 Eh
Zero-point correction 0.243393 Eh
Thermal correction to Energy 0.262783 Eh
Thermal correction to Enthalpy 0.263727 Eh
Thermal correction to Gibbs Free Energy 0.193119 Eh
Sum of electronic and zero-point Energies -1276.412747 Eh
Sum of electronic and thermal Energies -1276.393357 Eh
Sum of electronic and thermal Enthalpies -1276.392413 Eh
Sum of electronic and thermal Free Energies -1276.463020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2974 4.7082 -2.6747 5.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7407 -126.2597 -124.4556 -27.1490 -13.7949 1.1289

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