GENERAL INFO

Title: 000294591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186132
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: -1199.99448346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2400 0.3371 -1.1354 1.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0615 -117.7780 -115.3397 -7.0984 -3.0350 -6.0628

JOB |

Energies

Energy Value Units
SCF Done: -1199.99443818 Eh
Zero-point correction 0.275648 Eh
Thermal correction to Energy 0.294204 Eh
Thermal correction to Enthalpy 0.295148 Eh
Thermal correction to Gibbs Free Energy 0.224234 Eh
Sum of electronic and zero-point Energies -1199.718790 Eh
Sum of electronic and thermal Energies -1199.700234 Eh
Sum of electronic and thermal Enthalpies -1199.699290 Eh
Sum of electronic and thermal Free Energies -1199.770205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3173 -0.8565 -0.6889 1.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3517 -111.4574 -121.7621 -1.9132 6.8150 3.4334

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