GENERAL INFO

Title: 000269773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2S
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: -1199.81732408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -3.5642 0.0157 3.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2742 -123.9143 -130.6771 0.0338 -4.1895 -0.0302

JOB |

Energies

Energy Value Units
SCF Done: -1199.81733919 Eh
Zero-point correction 0.272800 Eh
Thermal correction to Energy 0.291646 Eh
Thermal correction to Enthalpy 0.292590 Eh
Thermal correction to Gibbs Free Energy 0.219746 Eh
Sum of electronic and zero-point Energies -1199.544539 Eh
Sum of electronic and thermal Energies -1199.525693 Eh
Sum of electronic and thermal Enthalpies -1199.524749 Eh
Sum of electronic and thermal Free Energies -1199.597593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 3.5645 -0.0087 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0689 -123.7434 -130.8825 0.0044 -1.6815 -0.0135

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