GENERAL INFO

Title: 000269099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4S
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: -1369.78309434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3593 5.1906 4.1282 7.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7469 -139.1885 -136.2602 35.4714 -26.5283 4.8679

JOB |

Energies

Energy Value Units
SCF Done: -1369.78309633 Eh
Zero-point correction 0.253520 Eh
Thermal correction to Energy 0.273300 Eh
Thermal correction to Enthalpy 0.274244 Eh
Thermal correction to Gibbs Free Energy 0.204140 Eh
Sum of electronic and zero-point Energies -1369.529577 Eh
Sum of electronic and thermal Energies -1369.509796 Eh
Sum of electronic and thermal Enthalpies -1369.508852 Eh
Sum of electronic and thermal Free Energies -1369.578957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2337 -5.2661 4.1632 7.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4736 -138.6331 -136.6290 36.7693 25.3903 -4.0986

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