GENERAL INFO

Title: 000153468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 1 O 2 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1583.33428383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 1.1529 0.9221 1.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5895 -92.5230 -128.5582 15.7581 -0.7513 4.2172

JOB |

Energies

Energy Value Units
SCF Done: -1583.33430931 Eh
Zero-point correction 0.312044 Eh
Thermal correction to Energy 0.333648 Eh
Thermal correction to Enthalpy 0.334592 Eh
Thermal correction to Gibbs Free Energy 0.263418 Eh
Sum of electronic and zero-point Energies -1583.022265 Eh
Sum of electronic and thermal Energies -1583.000662 Eh
Sum of electronic and thermal Enthalpies -1582.999718 Eh
Sum of electronic and thermal Free Energies -1583.070892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4624 0.9983 -1.1990 1.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1388 -93.6852 -127.7659 -15.4894 1.1820 -7.2084

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