GENERAL INFO

Title: 000274660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169771
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: -1543.71981315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5296 2.7202 4.3070 5.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6134 -123.6367 -176.3657 -10.5312 9.5031 -7.5490

JOB |

Energies

Energy Value Units
SCF Done: -1543.71973966 Eh
Zero-point correction 0.358855 Eh
Thermal correction to Energy 0.385166 Eh
Thermal correction to Enthalpy 0.386111 Eh
Thermal correction to Gibbs Free Energy 0.296201 Eh
Sum of electronic and zero-point Energies -1543.360884 Eh
Sum of electronic and thermal Energies -1543.334573 Eh
Sum of electronic and thermal Enthalpies -1543.333629 Eh
Sum of electronic and thermal Free Energies -1543.423539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2590 4.3575 -3.4314 5.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9129 -135.3937 -178.6165 5.6094 2.9462 8.0811

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