GENERAL INFO

Title: 000032089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19803
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: -1413.52177377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1898 1.1602 2.8450 3.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9258 -130.5909 -167.4510 9.7182 17.4778 4.0719

JOB |

Energies

Energy Value Units
SCF Done: -1413.52162280 Eh
Zero-point correction 0.356251 Eh
Thermal correction to Energy 0.379742 Eh
Thermal correction to Enthalpy 0.380686 Eh
Thermal correction to Gibbs Free Energy 0.301106 Eh
Sum of electronic and zero-point Energies -1413.165372 Eh
Sum of electronic and thermal Energies -1413.141881 Eh
Sum of electronic and thermal Enthalpies -1413.140937 Eh
Sum of electronic and thermal Free Energies -1413.220517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3730 -0.8428 2.8099 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2605 -128.0292 -166.2437 7.9717 -16.9569 -6.7255

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