GENERAL INFO

Title: 000240982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O4S
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: -1513.24208479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8545 -5.2722 0.3959 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9975 -163.8289 -165.9008 12.5881 14.0496 1.4704

JOB |

Energies

Energy Value Units
SCF Done: -1513.24200686 Eh
Zero-point correction 0.420806 Eh
Thermal correction to Energy 0.446644 Eh
Thermal correction to Enthalpy 0.447589 Eh
Thermal correction to Gibbs Free Energy 0.365912 Eh
Sum of electronic and zero-point Energies -1512.821201 Eh
Sum of electronic and thermal Energies -1512.795362 Eh
Sum of electronic and thermal Enthalpies -1512.794418 Eh
Sum of electronic and thermal Free Energies -1512.876095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7370 5.2920 -0.6049 5.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8441 -164.8027 -164.9086 9.6095 -16.1340 -1.8353

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