GENERAL INFO

Title: 000034674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1279.44592685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1234 3.3674 -0.4716 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2436 -131.9902 -134.7979 8.3442 -1.7125 5.4386

JOB |

Energies

Energy Value Units
SCF Done: -1279.44590488 Eh
Zero-point correction 0.337333 Eh
Thermal correction to Energy 0.358242 Eh
Thermal correction to Enthalpy 0.359186 Eh
Thermal correction to Gibbs Free Energy 0.287275 Eh
Sum of electronic and zero-point Energies -1279.108572 Eh
Sum of electronic and thermal Energies -1279.087663 Eh
Sum of electronic and thermal Enthalpies -1279.086719 Eh
Sum of electronic and thermal Free Energies -1279.158630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6496 2.8442 -2.0762 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9933 -129.5257 -137.4587 5.8195 -4.8195 1.3644

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