GENERAL INFO

Title: 000245240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2S2
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: -1617.42987869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4733 5.0115 1.4728 6.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1854 -143.1563 -128.8792 -12.5507 -9.0382 -8.3560

JOB |

Energies

Energy Value Units
SCF Done: -1617.42989060 Eh
Zero-point correction 0.244945 Eh
Thermal correction to Energy 0.264197 Eh
Thermal correction to Enthalpy 0.265141 Eh
Thermal correction to Gibbs Free Energy 0.194673 Eh
Sum of electronic and zero-point Energies -1617.184945 Eh
Sum of electronic and thermal Energies -1617.165693 Eh
Sum of electronic and thermal Enthalpies -1617.164749 Eh
Sum of electronic and thermal Free Energies -1617.235218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3605 4.4562 -4.0176 6.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9180 -136.2217 -140.6631 2.7752 -4.8144 12.8967

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