GENERAL INFO

Title: 000286912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185236
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: -1368.67947993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1696 -1.0451 -2.7163 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8639 -140.4388 -134.4269 7.1139 -4.6563 -3.2097

JOB |

Energies

Energy Value Units
SCF Done: -1368.67943057 Eh
Zero-point correction 0.243516 Eh
Thermal correction to Energy 0.263241 Eh
Thermal correction to Enthalpy 0.264185 Eh
Thermal correction to Gibbs Free Energy 0.192510 Eh
Sum of electronic and zero-point Energies -1368.435915 Eh
Sum of electronic and thermal Energies -1368.416190 Eh
Sum of electronic and thermal Enthalpies -1368.415245 Eh
Sum of electronic and thermal Free Energies -1368.486920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0074 -0.5837 -2.9124 3.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7766 -136.2052 -138.2174 7.3326 4.3639 3.8750

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