GENERAL INFO

Title: 000218762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129329
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: -1749.27565271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6149 0.4259 -1.0457 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7417 -140.9918 -154.4494 -2.6777 6.0624 -0.5534

JOB |

Energies

Energy Value Units
SCF Done: -1749.27562782 Eh
Zero-point correction 0.303220 Eh
Thermal correction to Energy 0.327197 Eh
Thermal correction to Enthalpy 0.328141 Eh
Thermal correction to Gibbs Free Energy 0.243820 Eh
Sum of electronic and zero-point Energies -1748.972408 Eh
Sum of electronic and thermal Energies -1748.948431 Eh
Sum of electronic and thermal Enthalpies -1748.947487 Eh
Sum of electronic and thermal Free Energies -1749.031808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6462 -0.6662 0.7367 4.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6508 -141.7917 -153.0630 3.3202 -4.0159 3.3927

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