GENERAL INFO

Title: 000153476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 4 S 1
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: -1448.27604014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2462 -0.5980 2.8834 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3691 -165.3301 -159.7652 16.4726 2.8257 -4.0685

JOB |

Energies

Energy Value Units
SCF Done: -1448.27603940 Eh
Zero-point correction 0.309985 Eh
Thermal correction to Energy 0.332341 Eh
Thermal correction to Enthalpy 0.333285 Eh
Thermal correction to Gibbs Free Energy 0.256619 Eh
Sum of electronic and zero-point Energies -1447.966055 Eh
Sum of electronic and thermal Energies -1447.943698 Eh
Sum of electronic and thermal Enthalpies -1447.942754 Eh
Sum of electronic and thermal Free Energies -1448.019420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 0.4199 -2.9183 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7048 -166.6297 -158.1151 -15.0335 -2.4607 -3.3360

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