GENERAL INFO

Title: 000267788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3S2
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: -1600.58446620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 2.7871 -0.0022 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3252 -113.9259 -138.0708 0.0052 0.6988 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -1600.58446657 Eh
Zero-point correction 0.251300 Eh
Thermal correction to Energy 0.271433 Eh
Thermal correction to Enthalpy 0.272377 Eh
Thermal correction to Gibbs Free Energy 0.198186 Eh
Sum of electronic and zero-point Energies -1600.333167 Eh
Sum of electronic and thermal Energies -1600.313034 Eh
Sum of electronic and thermal Enthalpies -1600.312090 Eh
Sum of electronic and thermal Free Energies -1600.386280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 2.7871 0.0025 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3061 -115.0292 -138.0899 0.0011 0.1304 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License