GENERAL INFO

Title: 000109055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 5 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: -1730.96663389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1671 -2.8032 1.2409 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3031 -179.0612 -183.6935 2.4020 2.2869 5.4236

JOB |

Energies

Energy Value Units
SCF Done: -1730.96667867 Eh
Zero-point correction 0.353323 Eh
Thermal correction to Energy 0.379597 Eh
Thermal correction to Enthalpy 0.380542 Eh
Thermal correction to Gibbs Free Energy 0.296636 Eh
Sum of electronic and zero-point Energies -1730.613356 Eh
Sum of electronic and thermal Energies -1730.587081 Eh
Sum of electronic and thermal Enthalpies -1730.586137 Eh
Sum of electronic and thermal Free Energies -1730.670042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0639 -2.8769 1.1624 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5201 -178.2382 -183.3237 1.7191 2.7069 5.3351

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