GENERAL INFO

Title: 000139091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 S 2
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: -1413.22410671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 3.0505 3.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0840 -113.6721 -122.3266 -0.0096 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1413.22410673 Eh
Zero-point correction 0.247107 Eh
Thermal correction to Energy 0.263171 Eh
Thermal correction to Enthalpy 0.264116 Eh
Thermal correction to Gibbs Free Energy 0.202276 Eh
Sum of electronic and zero-point Energies -1412.977000 Eh
Sum of electronic and thermal Energies -1412.960935 Eh
Sum of electronic and thermal Enthalpies -1412.959991 Eh
Sum of electronic and thermal Free Energies -1413.021831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 3.0505 3.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6720 -106.0840 -122.5647 0.0180 -0.0001 0.0011

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