GENERAL INFO

Title: 000264378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10S2
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: -1410.82009393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5625 -0.9509 -0.7134 1.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1755 -109.4860 -123.1669 0.1937 0.0526 2.6467

JOB |

Energies

Energy Value Units
SCF Done: -1410.82015705 Eh
Zero-point correction 0.204202 Eh
Thermal correction to Energy 0.218182 Eh
Thermal correction to Enthalpy 0.219126 Eh
Thermal correction to Gibbs Free Energy 0.162471 Eh
Sum of electronic and zero-point Energies -1410.615955 Eh
Sum of electronic and thermal Energies -1410.601976 Eh
Sum of electronic and thermal Enthalpies -1410.601031 Eh
Sum of electronic and thermal Free Energies -1410.657686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9535 0.5731 0.7012 1.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8108 -106.4232 -123.2011 -3.4288 2.3873 1.0196

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