GENERAL INFO

Title: 000261537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14S2
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: -1184.87763508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.8604 0.0619 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9929 -94.0552 -83.9169 0.0010 0.0014 0.2057

JOB |

Energies

Energy Value Units
SCF Done: -1184.87763411 Eh
Zero-point correction 0.210326 Eh
Thermal correction to Energy 0.224885 Eh
Thermal correction to Enthalpy 0.225829 Eh
Thermal correction to Gibbs Free Energy 0.164559 Eh
Sum of electronic and zero-point Energies -1184.667308 Eh
Sum of electronic and thermal Energies -1184.652749 Eh
Sum of electronic and thermal Enthalpies -1184.651805 Eh
Sum of electronic and thermal Free Energies -1184.713075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8611 0.0029 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9931 -92.9388 -83.9128 0.0000 0.0012 0.0232

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