GENERAL INFO

Title: 000270875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172427
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: -1635.33333037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5488 0.0000 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8677 -139.8226 -125.2739 -0.0029 -10.7098 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1635.33329769 Eh
Zero-point correction 0.207248 Eh
Thermal correction to Energy 0.225855 Eh
Thermal correction to Enthalpy 0.226799 Eh
Thermal correction to Gibbs Free Energy 0.157718 Eh
Sum of electronic and zero-point Energies -1635.126050 Eh
Sum of electronic and thermal Energies -1635.107443 Eh
Sum of electronic and thermal Enthalpies -1635.106499 Eh
Sum of electronic and thermal Free Energies -1635.175580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.5483 0.0000 0.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5414 -140.1677 -126.6001 0.0102 10.1544 0.0045

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