GENERAL INFO

Title: 000292008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181455
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: -1464.25418868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5081 4.2137 1.5831 7.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7137 -144.7968 -151.4574 3.3616 14.2767 0.1891

JOB |

Energies

Energy Value Units
SCF Done: -1464.25419078 Eh
Zero-point correction 0.297242 Eh
Thermal correction to Energy 0.319807 Eh
Thermal correction to Enthalpy 0.320751 Eh
Thermal correction to Gibbs Free Energy 0.242360 Eh
Sum of electronic and zero-point Energies -1463.956949 Eh
Sum of electronic and thermal Energies -1463.934384 Eh
Sum of electronic and thermal Enthalpies -1463.933440 Eh
Sum of electronic and thermal Free Energies -1464.011831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4652 -4.2342 1.6746 7.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8249 -144.8106 -151.6789 1.3448 -13.7619 -0.0503

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