GENERAL INFO

Title: 000113903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1547.59988299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0662 -1.6607 -1.6241 5.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6791 -100.0026 -135.6628 14.3824 5.8641 -1.4524

JOB |

Energies

Energy Value Units
SCF Done: -1547.59987261 Eh
Zero-point correction 0.343751 Eh
Thermal correction to Energy 0.366709 Eh
Thermal correction to Enthalpy 0.367653 Eh
Thermal correction to Gibbs Free Energy 0.290569 Eh
Sum of electronic and zero-point Energies -1547.256122 Eh
Sum of electronic and thermal Energies -1547.233163 Eh
Sum of electronic and thermal Enthalpies -1547.232219 Eh
Sum of electronic and thermal Free Energies -1547.309304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6072 3.1415 1.9700 5.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9664 -102.7419 -134.5326 -6.2603 -5.3357 -4.6041

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