GENERAL INFO

Title: 000120972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1473.46832575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3686 -0.8140 0.2252 0.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8889 -152.4169 -163.9950 -2.8986 4.8447 -5.3749

JOB |

Energies

Energy Value Units
SCF Done: -1473.46823353 Eh
Zero-point correction 0.448333 Eh
Thermal correction to Energy 0.475193 Eh
Thermal correction to Enthalpy 0.476137 Eh
Thermal correction to Gibbs Free Energy 0.387478 Eh
Sum of electronic and zero-point Energies -1473.019900 Eh
Sum of electronic and thermal Energies -1472.993040 Eh
Sum of electronic and thermal Enthalpies -1472.992096 Eh
Sum of electronic and thermal Free Energies -1473.080755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 0.8345 -0.0263 0.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8231 -150.8197 -165.9547 -3.8397 -4.0484 1.0555

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