GENERAL INFO

Title: 000039692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 3 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: -1413.70106806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0605 3.4500 0.2528 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2219 -135.5453 -151.4215 -5.8510 4.7941 2.6585

JOB |

Energies

Energy Value Units
SCF Done: -1413.70099172 Eh
Zero-point correction 0.355315 Eh
Thermal correction to Energy 0.379563 Eh
Thermal correction to Enthalpy 0.380507 Eh
Thermal correction to Gibbs Free Energy 0.298640 Eh
Sum of electronic and zero-point Energies -1413.345677 Eh
Sum of electronic and thermal Energies -1413.321429 Eh
Sum of electronic and thermal Enthalpies -1413.320485 Eh
Sum of electronic and thermal Free Energies -1413.402352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2284 3.4469 0.1914 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6614 -135.9187 -151.1517 -5.3586 5.5902 2.5462

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