GENERAL INFO

Title: 000233056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135713
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: -1488.46747619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0585 4.0898 -0.0568 5.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5241 -168.5147 -159.5546 10.5128 -3.7671 4.8309

JOB |

Energies

Energy Value Units
SCF Done: -1488.46750040 Eh
Zero-point correction 0.345437 Eh
Thermal correction to Energy 0.369153 Eh
Thermal correction to Enthalpy 0.370097 Eh
Thermal correction to Gibbs Free Energy 0.290419 Eh
Sum of electronic and zero-point Energies -1488.122064 Eh
Sum of electronic and thermal Energies -1488.098347 Eh
Sum of electronic and thermal Enthalpies -1488.097403 Eh
Sum of electronic and thermal Free Energies -1488.177081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7328 4.2743 -0.5921 5.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7037 -164.3837 -161.0446 12.8038 -5.5212 5.0457

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