GENERAL INFO

Title: 000265212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO3S
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: -1487.34543079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9437 4.4463 3.0719 6.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3454 -180.8293 -149.2453 -7.0418 1.0764 -7.5177

JOB |

Energies

Energy Value Units
SCF Done: -1487.34540150 Eh
Zero-point correction 0.324596 Eh
Thermal correction to Energy 0.347700 Eh
Thermal correction to Enthalpy 0.348644 Eh
Thermal correction to Gibbs Free Energy 0.264441 Eh
Sum of electronic and zero-point Energies -1487.020805 Eh
Sum of electronic and thermal Energies -1486.997702 Eh
Sum of electronic and thermal Enthalpies -1486.996757 Eh
Sum of electronic and thermal Free Energies -1487.080961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0733 -3.9432 3.5527 6.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6404 -178.7829 -151.2292 -9.5314 -0.5114 10.8350

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