GENERAL INFO

Title: 000036989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1262.41754436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5402 -1.8939 -0.1935 3.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7995 -116.1504 -134.0389 -8.6496 -9.8917 -3.5819

JOB |

Energies

Energy Value Units
SCF Done: -1262.41751851 Eh
Zero-point correction 0.342678 Eh
Thermal correction to Energy 0.364066 Eh
Thermal correction to Enthalpy 0.365010 Eh
Thermal correction to Gibbs Free Energy 0.287573 Eh
Sum of electronic and zero-point Energies -1262.074841 Eh
Sum of electronic and thermal Energies -1262.053453 Eh
Sum of electronic and thermal Enthalpies -1262.052508 Eh
Sum of electronic and thermal Free Energies -1262.129946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5225 -1.9011 -0.3149 3.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2775 -116.1435 -134.2266 -8.5350 -10.5057 -2.1490

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