GENERAL INFO

Title: 000262309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO5S
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: -1520.90522391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0569 0.9249 3.1086 3.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1685 -155.5030 -160.7748 -2.6591 11.2667 -5.5607

JOB |

Energies

Energy Value Units
SCF Done: -1520.90522482 Eh
Zero-point correction 0.267778 Eh
Thermal correction to Energy 0.290090 Eh
Thermal correction to Enthalpy 0.291034 Eh
Thermal correction to Gibbs Free Energy 0.212274 Eh
Sum of electronic and zero-point Energies -1520.637446 Eh
Sum of electronic and thermal Energies -1520.615135 Eh
Sum of electronic and thermal Enthalpies -1520.614191 Eh
Sum of electronic and thermal Free Energies -1520.692950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 -0.2746 -3.2320 3.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4496 -152.8291 -162.5662 4.3868 11.4253 1.6434

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