GENERAL INFO

Title: 000195636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1223.13385467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9053 -4.5738 -0.0503 4.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2564 -123.4097 -134.3546 -3.0673 23.5454 -12.2727

JOB |

Energies

Energy Value Units
SCF Done: -1223.13387319 Eh
Zero-point correction 0.314166 Eh
Thermal correction to Energy 0.334044 Eh
Thermal correction to Enthalpy 0.334988 Eh
Thermal correction to Gibbs Free Energy 0.263245 Eh
Sum of electronic and zero-point Energies -1222.819708 Eh
Sum of electronic and thermal Energies -1222.799829 Eh
Sum of electronic and thermal Enthalpies -1222.798885 Eh
Sum of electronic and thermal Free Energies -1222.870628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 -3.9558 -2.6514 4.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8154 -136.2622 -125.8832 -10.1188 21.5887 9.9107

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