GENERAL INFO

Title: 000290031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4S
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: -1465.45478833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5624 6.5651 -3.9712 8.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9137 -142.9509 -146.5192 -17.2198 18.4174 9.2104

JOB |

Energies

Energy Value Units
SCF Done: -1465.45476575 Eh
Zero-point correction 0.317616 Eh
Thermal correction to Energy 0.342269 Eh
Thermal correction to Enthalpy 0.343213 Eh
Thermal correction to Gibbs Free Energy 0.258032 Eh
Sum of electronic and zero-point Energies -1465.137149 Eh
Sum of electronic and thermal Energies -1465.112497 Eh
Sum of electronic and thermal Enthalpies -1465.111552 Eh
Sum of electronic and thermal Free Energies -1465.196734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1306 7.2936 4.0854 8.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8971 -146.6963 -144.9235 13.4402 15.2814 -10.9605

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