GENERAL INFO

Title: 000291589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14S2
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: -1451.20433249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.3434 0.0001 0.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0929 -100.5113 -138.4912 -0.0040 0.0081 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1451.20433226 Eh
Zero-point correction 0.253015 Eh
Thermal correction to Energy 0.269146 Eh
Thermal correction to Enthalpy 0.270090 Eh
Thermal correction to Gibbs Free Energy 0.207253 Eh
Sum of electronic and zero-point Energies -1450.951317 Eh
Sum of electronic and thermal Energies -1450.935186 Eh
Sum of electronic and thermal Enthalpies -1450.934242 Eh
Sum of electronic and thermal Free Energies -1450.997080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.3434 0.0001 0.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0930 -100.2730 -138.4912 -0.0022 -0.0446 0.0000

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