GENERAL INFO

Title: 000072827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1471.15295457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1035 0.1344 1.6232 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5006 -150.2185 -166.5161 -1.6575 -6.8552 7.9337

JOB |

Energies

Energy Value Units
SCF Done: -1471.15297828 Eh
Zero-point correction 0.407628 Eh
Thermal correction to Energy 0.431502 Eh
Thermal correction to Enthalpy 0.432446 Eh
Thermal correction to Gibbs Free Energy 0.352410 Eh
Sum of electronic and zero-point Energies -1470.745350 Eh
Sum of electronic and thermal Energies -1470.721476 Eh
Sum of electronic and thermal Enthalpies -1470.720532 Eh
Sum of electronic and thermal Free Energies -1470.800569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0890 0.2777 -1.6055 1.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3341 -149.2467 -167.6442 0.7614 -7.1888 -5.8306

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