GENERAL INFO

Title: 000293862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14S2
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: -1413.19526064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5196 -0.0838 0.0080 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0721 -113.3806 -113.6630 0.3910 0.1401 6.5080

JOB |

Energies

Energy Value Units
SCF Done: -1413.19508542 Eh
Zero-point correction 0.248474 Eh
Thermal correction to Energy 0.264419 Eh
Thermal correction to Enthalpy 0.265363 Eh
Thermal correction to Gibbs Free Energy 0.203444 Eh
Sum of electronic and zero-point Energies -1412.946611 Eh
Sum of electronic and thermal Energies -1412.930667 Eh
Sum of electronic and thermal Enthalpies -1412.929722 Eh
Sum of electronic and thermal Free Energies -1412.991642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5197 0.0011 -0.0065 3.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4562 -110.7752 -116.2611 -0.0063 -0.0024 5.9027

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