GENERAL INFO

Title: 000249422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO4S
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: -1292.45728848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2714 0.6442 2.8400 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4472 -122.0661 -120.6429 -30.9151 11.6915 8.6154

JOB |

Energies

Energy Value Units
SCF Done: -1292.45726060 Eh
Zero-point correction 0.220270 Eh
Thermal correction to Energy 0.238279 Eh
Thermal correction to Enthalpy 0.239223 Eh
Thermal correction to Gibbs Free Energy 0.172788 Eh
Sum of electronic and zero-point Energies -1292.236991 Eh
Sum of electronic and thermal Energies -1292.218981 Eh
Sum of electronic and thermal Enthalpies -1292.218037 Eh
Sum of electronic and thermal Free Energies -1292.284473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2076 0.9551 2.8028 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6143 -115.3910 -121.4668 -27.3178 14.9970 6.2243

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