GENERAL INFO

Title: 000027236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18779
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: -1451.80696186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5984 1.5628 2.7859 8.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9917 -127.8287 -147.3926 -21.4014 19.9933 11.0276

JOB |

Energies

Energy Value Units
SCF Done: -1451.80693368 Eh
Zero-point correction 0.376649 Eh
Thermal correction to Energy 0.401156 Eh
Thermal correction to Enthalpy 0.402101 Eh
Thermal correction to Gibbs Free Energy 0.321092 Eh
Sum of electronic and zero-point Energies -1451.430284 Eh
Sum of electronic and thermal Energies -1451.405777 Eh
Sum of electronic and thermal Enthalpies -1451.404833 Eh
Sum of electronic and thermal Free Energies -1451.485841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8793 -1.2100 2.0958 8.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5730 -129.5435 -145.0915 -24.5078 -17.1649 -9.5983

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