GENERAL INFO

Title: 000163066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 6 S 2
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: -2058.00403143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.3705 -0.0005 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3393 -165.7418 -185.3896 -0.0009 -20.5926 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -2058.00406869 Eh
Zero-point correction 0.450634 Eh
Thermal correction to Energy 0.481952 Eh
Thermal correction to Enthalpy 0.482896 Eh
Thermal correction to Gibbs Free Energy 0.381613 Eh
Sum of electronic and zero-point Energies -2057.553435 Eh
Sum of electronic and thermal Energies -2057.522116 Eh
Sum of electronic and thermal Enthalpies -2057.521172 Eh
Sum of electronic and thermal Free Energies -2057.622456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -2.3705 0.0000 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1097 -165.2236 -184.6207 -0.0005 -20.8028 -0.0035

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