GENERAL INFO

Title: 000039770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26097
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: -1413.69751906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3217 -3.8050 0.4132 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7819 -138.5947 -150.6319 -2.6252 8.2598 3.5758

JOB |

Energies

Energy Value Units
SCF Done: -1413.69749278 Eh
Zero-point correction 0.355092 Eh
Thermal correction to Energy 0.378515 Eh
Thermal correction to Enthalpy 0.379460 Eh
Thermal correction to Gibbs Free Energy 0.298246 Eh
Sum of electronic and zero-point Energies -1413.342401 Eh
Sum of electronic and thermal Energies -1413.318977 Eh
Sum of electronic and thermal Enthalpies -1413.318033 Eh
Sum of electronic and thermal Free Energies -1413.399247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2769 3.8081 -0.4222 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0148 -136.6662 -150.6653 5.1664 -8.7802 2.2547

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