GENERAL INFO

Title: 000286893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.69244138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2695 0.5474 -1.5619 5.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2181 -122.8296 -141.9562 -4.1818 12.9272 5.4548

JOB |

Energies

Energy Value Units
SCF Done: -1368.69240388 Eh
Zero-point correction 0.243819 Eh
Thermal correction to Energy 0.264531 Eh
Thermal correction to Enthalpy 0.265475 Eh
Thermal correction to Gibbs Free Energy 0.188511 Eh
Sum of electronic and zero-point Energies -1368.448585 Eh
Sum of electronic and thermal Energies -1368.427873 Eh
Sum of electronic and thermal Enthalpies -1368.426929 Eh
Sum of electronic and thermal Free Energies -1368.503893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2519 -0.7817 -1.5212 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0413 -125.0834 -139.0638 -6.4763 -12.6171 -8.0705

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