GENERAL INFO

Title: 000291998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4S
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: -1330.51055201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6277 5.9239 0.0989 10.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4930 -137.6661 -130.4159 0.9213 10.5670 -3.7659

JOB |

Energies

Energy Value Units
SCF Done: -1330.51055840 Eh
Zero-point correction 0.226730 Eh
Thermal correction to Energy 0.245179 Eh
Thermal correction to Enthalpy 0.246123 Eh
Thermal correction to Gibbs Free Energy 0.178686 Eh
Sum of electronic and zero-point Energies -1330.283828 Eh
Sum of electronic and thermal Energies -1330.265379 Eh
Sum of electronic and thermal Enthalpies -1330.264435 Eh
Sum of electronic and thermal Free Energies -1330.331873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6755 -5.4250 2.2006 10.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8109 -133.7492 -133.9756 -5.3848 -9.7397 5.3362

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