GENERAL INFO

Title: 000177277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105151
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: -1825.61695899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6947 4.6839 -3.1931 7.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2210 -197.5159 -188.4353 24.2057 4.3172 0.2225

JOB |

Energies

Energy Value Units
SCF Done: -1825.61692626 Eh
Zero-point correction 0.400079 Eh
Thermal correction to Energy 0.429797 Eh
Thermal correction to Enthalpy 0.430741 Eh
Thermal correction to Gibbs Free Energy 0.332457 Eh
Sum of electronic and zero-point Energies -1825.216847 Eh
Sum of electronic and thermal Energies -1825.187130 Eh
Sum of electronic and thermal Enthalpies -1825.186185 Eh
Sum of electronic and thermal Free Energies -1825.284469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8193 4.2950 -3.5342 7.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6456 -198.5348 -188.3560 22.5848 3.4274 1.5340

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