GENERAL INFO

Title: 000154196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1360.60148046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1465 -1.3718 2.2534 5.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4901 -149.3485 -149.7170 2.0125 -14.5533 -1.8329

JOB |

Energies

Energy Value Units
SCF Done: -1360.60148590 Eh
Zero-point correction 0.371796 Eh
Thermal correction to Energy 0.394645 Eh
Thermal correction to Enthalpy 0.395589 Eh
Thermal correction to Gibbs Free Energy 0.318086 Eh
Sum of electronic and zero-point Energies -1360.229690 Eh
Sum of electronic and thermal Energies -1360.206841 Eh
Sum of electronic and thermal Enthalpies -1360.205897 Eh
Sum of electronic and thermal Free Energies -1360.283399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1476 2.4172 -1.0515 5.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0170 -147.1140 -151.4117 -10.1811 10.7365 -0.5345

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