GENERAL INFO

Title: 000288460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10S3
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: -1770.75187190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4360 -2.7919 -0.2621 5.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2411 -122.3232 -119.7497 -4.2623 5.0134 -4.2634

JOB |

Energies

Energy Value Units
SCF Done: -1770.75194084 Eh
Zero-point correction 0.199813 Eh
Thermal correction to Energy 0.215500 Eh
Thermal correction to Enthalpy 0.216445 Eh
Thermal correction to Gibbs Free Energy 0.155131 Eh
Sum of electronic and zero-point Energies -1770.552128 Eh
Sum of electronic and thermal Energies -1770.536440 Eh
Sum of electronic and thermal Enthalpies -1770.535496 Eh
Sum of electronic and thermal Free Energies -1770.596810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0033 1.5819 -0.0859 5.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8619 -117.7577 -122.5884 1.0019 -4.3793 -4.8404

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