GENERAL INFO

Title: 000110186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1262.43695127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7279 -0.4633 3.0282 4.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7715 -113.9508 -128.2460 -3.3406 5.9964 6.3632

JOB |

Energies

Energy Value Units
SCF Done: -1262.43696438 Eh
Zero-point correction 0.340576 Eh
Thermal correction to Energy 0.363384 Eh
Thermal correction to Enthalpy 0.364328 Eh
Thermal correction to Gibbs Free Energy 0.285316 Eh
Sum of electronic and zero-point Energies -1262.096388 Eh
Sum of electronic and thermal Energies -1262.073581 Eh
Sum of electronic and thermal Enthalpies -1262.072636 Eh
Sum of electronic and thermal Free Energies -1262.151648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6837 1.1173 -2.8940 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9093 -114.8310 -130.5366 1.6043 2.2586 -7.2890

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