GENERAL INFO

Title: 000299467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO2S
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: -1452.57180591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6787 2.5507 3.9349 8.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2677 -145.2351 -161.8880 13.5151 19.2043 -1.3104

JOB |

Energies

Energy Value Units
SCF Done: -1452.57175372 Eh
Zero-point correction 0.369631 Eh
Thermal correction to Energy 0.393701 Eh
Thermal correction to Enthalpy 0.394646 Eh
Thermal correction to Gibbs Free Energy 0.316649 Eh
Sum of electronic and zero-point Energies -1452.202123 Eh
Sum of electronic and thermal Energies -1452.178052 Eh
Sum of electronic and thermal Enthalpies -1452.177108 Eh
Sum of electronic and thermal Free Energies -1452.255104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6155 2.7505 3.9074 8.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7888 -144.8819 -162.6230 12.9097 17.4715 -2.3087

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