GENERAL INFO

Title: 000106061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3 O 5 S 1
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: -1825.47022332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8998 2.6262 -1.4334 3.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5305 -191.0282 -196.9088 -2.6558 -4.0784 6.9338

JOB |

Energies

Energy Value Units
SCF Done: -1825.47022322 Eh
Zero-point correction 0.397972 Eh
Thermal correction to Energy 0.427163 Eh
Thermal correction to Enthalpy 0.428108 Eh
Thermal correction to Gibbs Free Energy 0.337003 Eh
Sum of electronic and zero-point Energies -1825.072252 Eh
Sum of electronic and thermal Energies -1825.043060 Eh
Sum of electronic and thermal Enthalpies -1825.042116 Eh
Sum of electronic and thermal Free Energies -1825.133221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9006 -2.6325 1.4208 3.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1208 -189.9154 -196.8606 2.6250 3.8720 6.6758

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