GENERAL INFO

Title: 000272515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O2S
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: -1527.45200620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1045 -4.2236 -2.7185 5.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7298 -174.6135 -168.5741 8.3613 1.9223 -8.7715

JOB |

Energies

Energy Value Units
SCF Done: -1527.45201606 Eh
Zero-point correction 0.443596 Eh
Thermal correction to Energy 0.468697 Eh
Thermal correction to Enthalpy 0.469641 Eh
Thermal correction to Gibbs Free Energy 0.387244 Eh
Sum of electronic and zero-point Energies -1527.008420 Eh
Sum of electronic and thermal Energies -1526.983319 Eh
Sum of electronic and thermal Enthalpies -1526.982375 Eh
Sum of electronic and thermal Free Energies -1527.064772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 4.8648 -1.2533 5.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1895 -179.2819 -163.6022 7.2492 -2.1927 4.1787

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