GENERAL INFO

Title: 000047644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1450.59021592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0770 -5.2792 0.9306 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9504 -150.5689 -150.8505 23.7480 -4.0784 4.7879

JOB |

Energies

Energy Value Units
SCF Done: -1450.59019492 Eh
Zero-point correction 0.353523 Eh
Thermal correction to Energy 0.377841 Eh
Thermal correction to Enthalpy 0.378785 Eh
Thermal correction to Gibbs Free Energy 0.298213 Eh
Sum of electronic and zero-point Energies -1450.236672 Eh
Sum of electronic and thermal Energies -1450.212354 Eh
Sum of electronic and thermal Enthalpies -1450.211410 Eh
Sum of electronic and thermal Free Energies -1450.291982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2130 5.2447 0.9595 5.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0504 -148.3336 -150.9369 23.9150 4.3098 -4.6792

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