GENERAL INFO

Title: 000296984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2S
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: -1472.29738543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5544 0.9823 2.1321 2.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0191 -163.6815 -151.8614 -3.6740 9.0944 -3.4855

JOB |

Energies

Energy Value Units
SCF Done: -1472.29731229 Eh
Zero-point correction 0.425651 Eh
Thermal correction to Energy 0.451187 Eh
Thermal correction to Enthalpy 0.452131 Eh
Thermal correction to Gibbs Free Energy 0.368924 Eh
Sum of electronic and zero-point Energies -1471.871662 Eh
Sum of electronic and thermal Energies -1471.846126 Eh
Sum of electronic and thermal Enthalpies -1471.845181 Eh
Sum of electronic and thermal Free Energies -1471.928388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 -1.9778 1.3071 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1510 -150.9372 -164.6594 -9.1735 -4.1044 2.2779

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