GENERAL INFO

Title: 000233130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO3S
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: -1488.46625987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4540 3.2320 0.5138 5.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7872 -162.3715 -158.5512 4.0186 -5.3675 -3.5986

JOB |

Energies

Energy Value Units
SCF Done: -1488.46621746 Eh
Zero-point correction 0.345009 Eh
Thermal correction to Energy 0.368840 Eh
Thermal correction to Enthalpy 0.369784 Eh
Thermal correction to Gibbs Free Energy 0.287869 Eh
Sum of electronic and zero-point Energies -1488.121209 Eh
Sum of electronic and thermal Energies -1488.097378 Eh
Sum of electronic and thermal Enthalpies -1488.096434 Eh
Sum of electronic and thermal Free Energies -1488.178348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7435 3.9053 1.1295 5.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2033 -159.4212 -159.5302 10.9502 -0.8693 -3.4585

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