GENERAL INFO

Title: 000190261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 1 S 3
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: -1848.26835451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7390 4.6660 -0.1202 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1253 -136.8573 -126.4339 9.3731 5.3083 13.2781

JOB |

Energies

Energy Value Units
SCF Done: -1848.26836821 Eh
Zero-point correction 0.245439 Eh
Thermal correction to Energy 0.264673 Eh
Thermal correction to Enthalpy 0.265617 Eh
Thermal correction to Gibbs Free Energy 0.191986 Eh
Sum of electronic and zero-point Energies -1848.022929 Eh
Sum of electronic and thermal Energies -1848.003696 Eh
Sum of electronic and thermal Enthalpies -1848.002751 Eh
Sum of electronic and thermal Free Energies -1848.076382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7942 -4.4616 -1.3409 4.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8598 -145.5149 -119.4074 2.5582 -9.8734 4.1132

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