GENERAL INFO

Title: 000218783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4S2
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: -1749.27290698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4961 -1.4627 -3.0125 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1653 -138.3363 -154.5692 -8.7774 -23.0526 3.1176

JOB |

Energies

Energy Value Units
SCF Done: -1749.27286119 Eh
Zero-point correction 0.303667 Eh
Thermal correction to Energy 0.326736 Eh
Thermal correction to Enthalpy 0.327680 Eh
Thermal correction to Gibbs Free Energy 0.247190 Eh
Sum of electronic and zero-point Energies -1748.969194 Eh
Sum of electronic and thermal Energies -1748.946125 Eh
Sum of electronic and thermal Enthalpies -1748.945181 Eh
Sum of electronic and thermal Free Energies -1749.025671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6079 1.9189 2.5521 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5964 -136.5349 -153.9406 10.1890 17.7491 0.8856

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