GENERAL INFO

Title: 000219214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4S2
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: -1713.82607148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 -1.2815 0.0653 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9797 -154.8449 -135.6800 -0.0621 4.0901 1.2374

JOB |

Energies

Energy Value Units
SCF Done: -1713.82607633 Eh
Zero-point correction 0.262645 Eh
Thermal correction to Energy 0.284482 Eh
Thermal correction to Enthalpy 0.285426 Eh
Thermal correction to Gibbs Free Energy 0.203132 Eh
Sum of electronic and zero-point Energies -1713.563432 Eh
Sum of electronic and thermal Energies -1713.541594 Eh
Sum of electronic and thermal Enthalpies -1713.540650 Eh
Sum of electronic and thermal Free Energies -1713.622944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0218 -1.2832 0.0111 1.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9576 -154.4697 -135.6205 0.1270 4.0176 -0.0714

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