GENERAL INFO

Title: 000130003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 2 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: -1302.90101797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 -0.9310 0.0900 1.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4656 -133.8154 -144.0340 29.7566 -4.0325 -2.2018

JOB |

Energies

Energy Value Units
SCF Done: -1302.90093063 Eh
Zero-point correction 0.390272 Eh
Thermal correction to Energy 0.414396 Eh
Thermal correction to Enthalpy 0.415340 Eh
Thermal correction to Gibbs Free Energy 0.336534 Eh
Sum of electronic and zero-point Energies -1302.510658 Eh
Sum of electronic and thermal Energies -1302.486535 Eh
Sum of electronic and thermal Enthalpies -1302.485591 Eh
Sum of electronic and thermal Free Energies -1302.564397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6241 1.1084 0.0170 1.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6090 -146.3343 -144.4167 23.6564 0.0106 -0.0679

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