GENERAL INFO

Title: 000253344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2S2
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: -1600.29609831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1226 -0.7938 -1.2379 1.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2014 -134.5590 -126.9814 10.9866 -2.4100 -2.3100

JOB |

Energies

Energy Value Units
SCF Done: -1600.29613949 Eh
Zero-point correction 0.319799 Eh
Thermal correction to Energy 0.342232 Eh
Thermal correction to Enthalpy 0.343176 Eh
Thermal correction to Gibbs Free Energy 0.263800 Eh
Sum of electronic and zero-point Energies -1599.976341 Eh
Sum of electronic and thermal Energies -1599.953908 Eh
Sum of electronic and thermal Enthalpies -1599.952964 Eh
Sum of electronic and thermal Free Energies -1600.032340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8333 1.2189 -1.1147 1.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4440 -140.4030 -127.4557 6.0376 3.2151 0.3154

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