GENERAL INFO

Title: 000257516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O4S3
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: -1956.85547927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1282 -8.3521 1.8152 8.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6966 -141.9659 -140.1959 -5.6747 8.8459 -1.1242

JOB |

Energies

Energy Value Units
SCF Done: -1956.85552276 Eh
Zero-point correction 0.193015 Eh
Thermal correction to Energy 0.212645 Eh
Thermal correction to Enthalpy 0.213589 Eh
Thermal correction to Gibbs Free Energy 0.141434 Eh
Sum of electronic and zero-point Energies -1956.662508 Eh
Sum of electronic and thermal Energies -1956.642878 Eh
Sum of electronic and thermal Enthalpies -1956.641933 Eh
Sum of electronic and thermal Free Energies -1956.714088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6650 7.9063 -2.8196 8.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0015 -133.6012 -142.0783 -10.8947 -5.9476 2.1484

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