GENERAL INFO

Title: 000265181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3S2
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: -1750.19411222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5036 3.8367 0.5748 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6669 -153.9456 -148.1140 17.6275 -19.5833 -11.1566

JOB |

Energies

Energy Value Units
SCF Done: -1750.19414865 Eh
Zero-point correction 0.307332 Eh
Thermal correction to Energy 0.332416 Eh
Thermal correction to Enthalpy 0.333360 Eh
Thermal correction to Gibbs Free Energy 0.248403 Eh
Sum of electronic and zero-point Energies -1749.886816 Eh
Sum of electronic and thermal Energies -1749.861733 Eh
Sum of electronic and thermal Enthalpies -1749.860788 Eh
Sum of electronic and thermal Free Energies -1749.945746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7332 -1.5827 -3.4351 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1351 -137.6285 -162.8515 -28.7768 -7.4720 2.1529

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