GENERAL INFO

Title: 000127073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 4 S 1
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: -1254.40630598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9423 -1.1969 -1.6562 11.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2293 -112.9901 -122.8508 -6.1248 -5.3556 -1.5162

JOB |

Energies

Energy Value Units
SCF Done: -1254.40629050 Eh
Zero-point correction 0.211015 Eh
Thermal correction to Energy 0.229062 Eh
Thermal correction to Enthalpy 0.230006 Eh
Thermal correction to Gibbs Free Energy 0.161162 Eh
Sum of electronic and zero-point Energies -1254.195276 Eh
Sum of electronic and thermal Energies -1254.177229 Eh
Sum of electronic and thermal Enthalpies -1254.176285 Eh
Sum of electronic and thermal Free Energies -1254.245128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0982 0.7014 0.4992 11.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9903 -115.4475 -118.7173 5.4441 -0.2071 -4.6275

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