GENERAL INFO

Title: 000286442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S2
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: -1710.99163196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4681 -3.7550 2.5653 5.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4314 -137.6884 -152.6194 -23.5727 8.6301 2.3327

JOB |

Energies

Energy Value Units
SCF Done: -1710.99152318 Eh
Zero-point correction 0.281224 Eh
Thermal correction to Energy 0.303591 Eh
Thermal correction to Enthalpy 0.304535 Eh
Thermal correction to Gibbs Free Energy 0.226523 Eh
Sum of electronic and zero-point Energies -1710.710299 Eh
Sum of electronic and thermal Energies -1710.687932 Eh
Sum of electronic and thermal Enthalpies -1710.686988 Eh
Sum of electronic and thermal Free Energies -1710.765000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6009 4.3879 2.5849 5.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9671 -147.0126 -152.3864 -17.8837 -4.6709 -4.9181

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