GENERAL INFO

Title: 000291507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O3S
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: -1543.73432828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1752 -1.7093 -0.0155 1.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8386 -154.3654 -165.8853 19.9954 -2.2270 5.7247

JOB |

Energies

Energy Value Units
SCF Done: -1543.73436704 Eh
Zero-point correction 0.364893 Eh
Thermal correction to Energy 0.388778 Eh
Thermal correction to Enthalpy 0.389722 Eh
Thermal correction to Gibbs Free Energy 0.308786 Eh
Sum of electronic and zero-point Energies -1543.369474 Eh
Sum of electronic and thermal Energies -1543.345589 Eh
Sum of electronic and thermal Enthalpies -1543.344645 Eh
Sum of electronic and thermal Free Energies -1543.425581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 1.7078 -0.1600 1.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1823 -154.1223 -167.0998 -18.6511 3.0859 5.0507

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