GENERAL INFO

Title: 000113897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1508.13108617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2397 -2.1607 -0.9598 4.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7968 -99.8324 -130.8190 12.5130 1.6171 -5.9698

JOB |

Energies

Energy Value Units
SCF Done: -1508.13104331 Eh
Zero-point correction 0.304298 Eh
Thermal correction to Energy 0.323636 Eh
Thermal correction to Enthalpy 0.324581 Eh
Thermal correction to Gibbs Free Energy 0.256110 Eh
Sum of electronic and zero-point Energies -1507.826745 Eh
Sum of electronic and thermal Energies -1507.807407 Eh
Sum of electronic and thermal Enthalpies -1507.806463 Eh
Sum of electronic and thermal Free Energies -1507.874933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8287 -1.4833 1.3341 3.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4274 -100.5980 -131.8329 -6.4640 4.7052 -1.5505

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