GENERAL INFO

Title: 000009278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 2 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1279.81835722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5270 0.0714 2.6555 9.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3707 -112.2088 -118.6765 1.5885 8.3368 3.7062

JOB |

Energies

Energy Value Units
SCF Done: -1279.81837646 Eh
Zero-point correction 0.352597 Eh
Thermal correction to Energy 0.373236 Eh
Thermal correction to Enthalpy 0.374180 Eh
Thermal correction to Gibbs Free Energy 0.304066 Eh
Sum of electronic and zero-point Energies -1279.465780 Eh
Sum of electronic and thermal Energies -1279.445141 Eh
Sum of electronic and thermal Enthalpies -1279.444197 Eh
Sum of electronic and thermal Free Energies -1279.514310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0810 0.6461 1.7395 9.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9003 -112.7600 -119.0734 -0.4064 -5.9019 -3.8780

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