GENERAL INFO

Title: 000278635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4S
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: -1464.30967339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1926 0.7700 -2.5885 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5610 -149.8954 -145.4761 -10.6466 -15.2749 1.9121

JOB |

Energies

Energy Value Units
SCF Done: -1464.30963462 Eh
Zero-point correction 0.298658 Eh
Thermal correction to Energy 0.321477 Eh
Thermal correction to Enthalpy 0.322422 Eh
Thermal correction to Gibbs Free Energy 0.242699 Eh
Sum of electronic and zero-point Energies -1464.010977 Eh
Sum of electronic and thermal Energies -1463.988157 Eh
Sum of electronic and thermal Enthalpies -1463.987213 Eh
Sum of electronic and thermal Free Energies -1464.066936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1479 2.7320 0.1577 3.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6899 -146.4895 -146.9151 -8.3238 -17.3754 2.9128

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