GENERAL INFO

Title: 000035849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 1 O 3 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: -1604.01940610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9198 0.4617 0.7859 5.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1669 -184.2418 -174.8233 -8.8546 -6.2298 -2.4600

JOB |

Energies

Energy Value Units
SCF Done: -1604.01943124 Eh
Zero-point correction 0.386666 Eh
Thermal correction to Energy 0.412810 Eh
Thermal correction to Enthalpy 0.413754 Eh
Thermal correction to Gibbs Free Energy 0.328798 Eh
Sum of electronic and zero-point Energies -1603.632766 Eh
Sum of electronic and thermal Energies -1603.606622 Eh
Sum of electronic and thermal Enthalpies -1603.605677 Eh
Sum of electronic and thermal Free Energies -1603.690634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9136 0.6543 0.6873 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9400 -184.8296 -174.7246 -7.9062 -7.2834 -2.6820

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