GENERAL INFO

Title: 000162955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4 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: -1515.62224140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2390 -3.1639 1.2655 5.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9063 -151.5618 -167.9888 -12.4063 -17.7941 1.1004

JOB |

Energies

Energy Value Units
SCF Done: -1515.62226190 Eh
Zero-point correction 0.468102 Eh
Thermal correction to Energy 0.494218 Eh
Thermal correction to Enthalpy 0.495162 Eh
Thermal correction to Gibbs Free Energy 0.413211 Eh
Sum of electronic and zero-point Energies -1515.154159 Eh
Sum of electronic and thermal Energies -1515.128044 Eh
Sum of electronic and thermal Enthalpies -1515.127099 Eh
Sum of electronic and thermal Free Energies -1515.209051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2091 3.2316 1.1916 5.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7805 -150.9791 -167.7837 -10.1555 18.1314 -1.6614

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