GENERAL INFO

Title: 000262777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19NO4S
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: -1677.97704252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8408 -1.3984 -2.4027 3.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3276 -174.6636 -172.4483 -7.1322 -9.8813 6.9210

JOB |

Energies

Energy Value Units
SCF Done: -1677.97705347 Eh
Zero-point correction 0.369704 Eh
Thermal correction to Energy 0.396130 Eh
Thermal correction to Enthalpy 0.397074 Eh
Thermal correction to Gibbs Free Energy 0.307056 Eh
Sum of electronic and zero-point Energies -1677.607349 Eh
Sum of electronic and thermal Energies -1677.580924 Eh
Sum of electronic and thermal Enthalpies -1677.579979 Eh
Sum of electronic and thermal Free Energies -1677.669998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8093 -0.8587 2.6655 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5109 -177.4398 -169.0318 3.7823 -11.9963 -5.7466

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