GENERAL INFO

Title: 000004747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 1 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: -1450.05055207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 4.1732 1.1830 4.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8657 -172.5343 -161.8430 6.2226 5.1994 -3.8654

JOB |

Energies

Energy Value Units
SCF Done: -1450.05055289 Eh
Zero-point correction 0.397368 Eh
Thermal correction to Energy 0.420814 Eh
Thermal correction to Enthalpy 0.421759 Eh
Thermal correction to Gibbs Free Energy 0.342023 Eh
Sum of electronic and zero-point Energies -1449.653185 Eh
Sum of electronic and thermal Energies -1449.629739 Eh
Sum of electronic and thermal Enthalpies -1449.628794 Eh
Sum of electronic and thermal Free Energies -1449.708530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5099 -4.1872 1.1500 4.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6719 -173.2029 -161.8140 6.1336 -5.0322 3.8130

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