GENERAL INFO

Title: 000286196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2S
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: -1198.69467037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8666 -0.1242 -0.4632 9.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8686 -120.2566 -113.6511 27.6207 -8.7894 3.7731

JOB |

Energies

Energy Value Units
SCF Done: -1198.69463733 Eh
Zero-point correction 0.251626 Eh
Thermal correction to Energy 0.269778 Eh
Thermal correction to Enthalpy 0.270722 Eh
Thermal correction to Gibbs Free Energy 0.201141 Eh
Sum of electronic and zero-point Energies -1198.443012 Eh
Sum of electronic and thermal Energies -1198.424859 Eh
Sum of electronic and thermal Enthalpies -1198.423915 Eh
Sum of electronic and thermal Free Energies -1198.493497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8680 0.4539 0.0064 9.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8631 -124.4561 -112.1107 29.9942 0.2813 -0.2321

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