GENERAL INFO

Title: 000270313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO4S
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: -1561.25894716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7501 -0.2501 -2.7969 5.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7845 -148.3121 -152.3114 5.5667 3.2897 1.1467

JOB |

Energies

Energy Value Units
SCF Done: -1561.25894466 Eh
Zero-point correction 0.304867 Eh
Thermal correction to Energy 0.328682 Eh
Thermal correction to Enthalpy 0.329627 Eh
Thermal correction to Gibbs Free Energy 0.246432 Eh
Sum of electronic and zero-point Energies -1560.954078 Eh
Sum of electronic and thermal Energies -1560.930262 Eh
Sum of electronic and thermal Enthalpies -1560.929318 Eh
Sum of electronic and thermal Free Energies -1561.012512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6506 0.2699 2.9565 5.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3269 -152.9513 -151.7370 -10.6711 -6.2797 0.4285

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