GENERAL INFO

Title: 000218771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O4S2
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: -1827.78957415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7836 0.7895 -0.9315 5.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5224 -154.0171 -165.9165 -4.5003 5.4887 0.5255

JOB |

Energies

Energy Value Units
SCF Done: -1827.78957427 Eh
Zero-point correction 0.357527 Eh
Thermal correction to Energy 0.385075 Eh
Thermal correction to Enthalpy 0.386019 Eh
Thermal correction to Gibbs Free Energy 0.293306 Eh
Sum of electronic and zero-point Energies -1827.432047 Eh
Sum of electronic and thermal Energies -1827.404500 Eh
Sum of electronic and thermal Enthalpies -1827.403555 Eh
Sum of electronic and thermal Free Energies -1827.496268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8106 0.9181 0.5752 5.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8556 -154.8452 -164.5310 4.3395 3.3805 -3.3861

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