GENERAL INFO

Title: 000137360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1452.02169331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9662 -1.0092 -1.1643 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5648 -145.5436 -160.9998 12.8702 -11.7918 7.8521

JOB |

Energies

Energy Value Units
SCF Done: -1452.02159239 Eh
Zero-point correction 0.380863 Eh
Thermal correction to Energy 0.404345 Eh
Thermal correction to Enthalpy 0.405289 Eh
Thermal correction to Gibbs Free Energy 0.324225 Eh
Sum of electronic and zero-point Energies -1451.640729 Eh
Sum of electronic and thermal Energies -1451.617247 Eh
Sum of electronic and thermal Enthalpies -1451.616303 Eh
Sum of electronic and thermal Free Energies -1451.697367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0312 0.9060 -1.1385 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8618 -163.5571 -144.0755 13.9260 11.3026 -4.4674

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