GENERAL INFO

Title: 000057932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1263.38309041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1362 -0.3171 1.8378 7.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7084 -134.2734 -133.3305 -2.1354 -4.2303 -2.1886

JOB |

Energies

Energy Value Units
SCF Done: -1263.38308923 Eh
Zero-point correction 0.351935 Eh
Thermal correction to Energy 0.372326 Eh
Thermal correction to Enthalpy 0.373270 Eh
Thermal correction to Gibbs Free Energy 0.298809 Eh
Sum of electronic and zero-point Energies -1263.031155 Eh
Sum of electronic and thermal Energies -1263.010764 Eh
Sum of electronic and thermal Enthalpies -1263.009819 Eh
Sum of electronic and thermal Free Energies -1263.084280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1553 0.2294 -1.7750 7.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9305 -134.3131 -133.5610 2.1940 3.5929 -2.1880

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