GENERAL INFO

Title: 000280707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4S
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: -1293.62572616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5436 2.2944 0.8460 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1770 -121.7245 -128.8342 5.2276 0.3254 -7.5833

JOB |

Energies

Energy Value Units
SCF Done: -1293.62570246 Eh
Zero-point correction 0.241930 Eh
Thermal correction to Energy 0.260087 Eh
Thermal correction to Enthalpy 0.261031 Eh
Thermal correction to Gibbs Free Energy 0.192914 Eh
Sum of electronic and zero-point Energies -1293.383772 Eh
Sum of electronic and thermal Energies -1293.365615 Eh
Sum of electronic and thermal Enthalpies -1293.364671 Eh
Sum of electronic and thermal Free Energies -1293.432788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3816 2.5715 -0.4125 3.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7306 -125.7503 -124.5212 -7.4483 2.1077 7.5817

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