GENERAL INFO

Title: 000118873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1811.20025910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5548 -1.3270 2.0188 2.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6838 -157.2794 -169.1353 7.8752 -6.9137 7.5122

JOB |

Energies

Energy Value Units
SCF Done: -1811.20020824 Eh
Zero-point correction 0.410172 Eh
Thermal correction to Energy 0.436941 Eh
Thermal correction to Enthalpy 0.437885 Eh
Thermal correction to Gibbs Free Energy 0.350444 Eh
Sum of electronic and zero-point Energies -1810.790036 Eh
Sum of electronic and thermal Energies -1810.763267 Eh
Sum of electronic and thermal Enthalpies -1810.762323 Eh
Sum of electronic and thermal Free Energies -1810.849764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6387 -0.9935 -2.1799 2.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8434 -155.1186 -170.0348 -7.0972 -9.0082 -4.9704

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