GENERAL INFO

Title: 000100701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1544.12455283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3882 3.2813 -0.1919 5.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3464 -150.8341 -156.5828 -2.8768 0.3975 -0.8102

JOB |

Energies

Energy Value Units
SCF Done: -1544.12455304 Eh
Zero-point correction 0.379242 Eh
Thermal correction to Energy 0.404328 Eh
Thermal correction to Enthalpy 0.405272 Eh
Thermal correction to Gibbs Free Energy 0.320910 Eh
Sum of electronic and zero-point Energies -1543.745311 Eh
Sum of electronic and thermal Energies -1543.720225 Eh
Sum of electronic and thermal Enthalpies -1543.719281 Eh
Sum of electronic and thermal Free Energies -1543.803643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3750 3.2949 0.2510 5.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2512 -150.5028 -156.6237 2.3002 0.8548 0.5562

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