GENERAL INFO

Title: 000255655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO3S
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: -1526.52521170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6284 2.4833 1.1645 4.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7942 -160.0292 -165.4221 -22.9365 12.6613 13.6560

JOB |

Energies

Energy Value Units
SCF Done: -1526.52517222 Eh
Zero-point correction 0.350332 Eh
Thermal correction to Energy 0.375270 Eh
Thermal correction to Enthalpy 0.376215 Eh
Thermal correction to Gibbs Free Energy 0.292879 Eh
Sum of electronic and zero-point Energies -1526.174840 Eh
Sum of electronic and thermal Energies -1526.149902 Eh
Sum of electronic and thermal Enthalpies -1526.148958 Eh
Sum of electronic and thermal Free Energies -1526.232293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0308 1.9433 -0.8124 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4483 -146.4458 -168.2644 17.3885 21.5636 -6.2371

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