GENERAL INFO

Title: 000019396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1355.59832625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8415 -1.7261 -6.1166 6.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4012 -130.1222 -150.7711 13.8127 2.4000 -3.3306

JOB |

Energies

Energy Value Units
SCF Done: -1355.59832905 Eh
Zero-point correction 0.363446 Eh
Thermal correction to Energy 0.385997 Eh
Thermal correction to Enthalpy 0.386941 Eh
Thermal correction to Gibbs Free Energy 0.311627 Eh
Sum of electronic and zero-point Energies -1355.234883 Eh
Sum of electronic and thermal Energies -1355.212332 Eh
Sum of electronic and thermal Enthalpies -1355.211388 Eh
Sum of electronic and thermal Free Energies -1355.286702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9981 -1.1005 -6.2362 6.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6288 -124.6170 -149.6416 8.7078 4.2804 -1.0986

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