GENERAL INFO

Title: 000175514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2 S 1
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: -1324.88472436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1366 0.4989 -0.1504 1.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4468 -146.1906 -149.1444 -24.1210 -4.5607 -10.3957

JOB |

Energies

Energy Value Units
SCF Done: -1324.88463372 Eh
Zero-point correction 0.414365 Eh
Thermal correction to Energy 0.435526 Eh
Thermal correction to Enthalpy 0.436470 Eh
Thermal correction to Gibbs Free Energy 0.365117 Eh
Sum of electronic and zero-point Energies -1324.470269 Eh
Sum of electronic and thermal Energies -1324.449108 Eh
Sum of electronic and thermal Enthalpies -1324.448164 Eh
Sum of electronic and thermal Free Energies -1324.519517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1486 -0.2477 0.4272 1.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9515 -159.6144 -137.9774 23.6377 -10.7387 -3.9479

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