GENERAL INFO

Title: 000190254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 1 S 2
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: -1584.05261685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9182 -2.5062 3.1803 4.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7975 -135.4232 -135.6516 2.1156 -8.0536 8.5687

JOB |

Energies

Energy Value Units
SCF Done: -1584.05264803 Eh
Zero-point correction 0.315955 Eh
Thermal correction to Energy 0.336458 Eh
Thermal correction to Enthalpy 0.337402 Eh
Thermal correction to Gibbs Free Energy 0.263972 Eh
Sum of electronic and zero-point Energies -1583.736693 Eh
Sum of electronic and thermal Energies -1583.716190 Eh
Sum of electronic and thermal Enthalpies -1583.715246 Eh
Sum of electronic and thermal Free Energies -1583.788676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7287 2.7343 3.0389 4.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9674 -136.4139 -133.5144 1.2191 6.6625 -9.1438

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