GENERAL INFO

Title: 000194504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1263.62792941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1190 -2.0634 -2.1472 3.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8231 -131.2445 -132.7306 6.5134 -5.7407 -8.3163

JOB |

Energies

Energy Value Units
SCF Done: -1263.62795628 Eh
Zero-point correction 0.364244 Eh
Thermal correction to Energy 0.386688 Eh
Thermal correction to Enthalpy 0.387632 Eh
Thermal correction to Gibbs Free Energy 0.310260 Eh
Sum of electronic and zero-point Energies -1263.263712 Eh
Sum of electronic and thermal Energies -1263.241268 Eh
Sum of electronic and thermal Enthalpies -1263.240324 Eh
Sum of electronic and thermal Free Energies -1263.317696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0712 2.1977 2.0590 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1096 -133.6190 -130.8626 -5.7558 6.4702 -8.0712

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