GENERAL INFO

Title: 000273665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O4S2
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: -1635.23802319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6644 2.1478 -0.5069 2.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3503 -123.9260 -145.9293 -6.5394 5.2952 3.1959

JOB |

Energies

Energy Value Units
SCF Done: -1635.23806555 Eh
Zero-point correction 0.202443 Eh
Thermal correction to Energy 0.222579 Eh
Thermal correction to Enthalpy 0.223523 Eh
Thermal correction to Gibbs Free Energy 0.150968 Eh
Sum of electronic and zero-point Energies -1635.035623 Eh
Sum of electronic and thermal Energies -1635.015487 Eh
Sum of electronic and thermal Enthalpies -1635.014543 Eh
Sum of electronic and thermal Free Energies -1635.087098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5933 1.9390 1.0959 2.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3535 -136.4271 -133.1072 -7.1349 -2.0004 12.0009

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