GENERAL INFO

Title: 000130147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 3 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: -1484.93344303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6504 1.7825 1.5058 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5836 -148.8557 -159.3690 1.8187 0.2258 3.3404

JOB |

Energies

Energy Value Units
SCF Done: -1484.93342938 Eh
Zero-point correction 0.360536 Eh
Thermal correction to Energy 0.385744 Eh
Thermal correction to Enthalpy 0.386688 Eh
Thermal correction to Gibbs Free Energy 0.303480 Eh
Sum of electronic and zero-point Energies -1484.572894 Eh
Sum of electronic and thermal Energies -1484.547686 Eh
Sum of electronic and thermal Enthalpies -1484.546742 Eh
Sum of electronic and thermal Free Energies -1484.629949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 1.5943 1.7316 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4512 -150.1510 -158.3837 0.8485 0.4414 4.4696

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