GENERAL INFO

Title: 000148905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 2 S 1
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: -1412.10108165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6323 -3.0551 -4.1028 5.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7881 -145.6764 -153.0444 4.8455 7.8545 -12.2250

JOB |

Energies

Energy Value Units
SCF Done: -1412.10099440 Eh
Zero-point correction 0.319342 Eh
Thermal correction to Energy 0.341061 Eh
Thermal correction to Enthalpy 0.342005 Eh
Thermal correction to Gibbs Free Energy 0.265578 Eh
Sum of electronic and zero-point Energies -1411.781652 Eh
Sum of electronic and thermal Energies -1411.759934 Eh
Sum of electronic and thermal Enthalpies -1411.758990 Eh
Sum of electronic and thermal Free Energies -1411.835416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 0.9387 -5.0595 5.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3007 -136.8024 -159.5021 2.8929 -10.3067 2.7214

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