GENERAL INFO

Title: 000104041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1449.42747620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4553 -4.0498 -0.5887 4.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7432 -149.0329 -148.1282 6.6860 0.2148 -2.6903

JOB |

Energies

Energy Value Units
SCF Done: -1449.42744445 Eh
Zero-point correction 0.330426 Eh
Thermal correction to Energy 0.354014 Eh
Thermal correction to Enthalpy 0.354958 Eh
Thermal correction to Gibbs Free Energy 0.275441 Eh
Sum of electronic and zero-point Energies -1449.097018 Eh
Sum of electronic and thermal Energies -1449.073431 Eh
Sum of electronic and thermal Enthalpies -1449.072486 Eh
Sum of electronic and thermal Free Energies -1449.152003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6360 -3.9455 -0.5102 4.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9840 -149.4378 -146.1680 -3.7604 0.5898 3.6620

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