GENERAL INFO

Title: 000255929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO5S2
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: -1927.54348949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5456 -4.1534 1.2555 4.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4520 -179.6809 -165.0598 -4.5073 -2.0542 3.4866

JOB |

Energies

Energy Value Units
SCF Done: -1927.54343757 Eh
Zero-point correction 0.427266 Eh
Thermal correction to Energy 0.457154 Eh
Thermal correction to Enthalpy 0.458099 Eh
Thermal correction to Gibbs Free Energy 0.360651 Eh
Sum of electronic and zero-point Energies -1927.116172 Eh
Sum of electronic and thermal Energies -1927.086283 Eh
Sum of electronic and thermal Enthalpies -1927.085339 Eh
Sum of electronic and thermal Free Energies -1927.182787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6985 4.0315 -1.4402 4.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9746 -180.0085 -165.4512 -1.3220 7.8561 6.4343

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