GENERAL INFO

Title: 000039978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1721.21112934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5214 1.6031 1.3341 4.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1003 -155.8780 -159.2124 5.8491 5.5240 -5.1211

JOB |

Energies

Energy Value Units
SCF Done: -1721.21109095 Eh
Zero-point correction 0.437888 Eh
Thermal correction to Energy 0.463760 Eh
Thermal correction to Enthalpy 0.464704 Eh
Thermal correction to Gibbs Free Energy 0.378830 Eh
Sum of electronic and zero-point Energies -1720.773203 Eh
Sum of electronic and thermal Energies -1720.747331 Eh
Sum of electronic and thermal Enthalpies -1720.746387 Eh
Sum of electronic and thermal Free Energies -1720.832261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6186 0.4323 -1.8047 4.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0263 -152.6890 -163.0935 -0.5866 8.5596 2.4998

Report data Creative Commons License
This HTML file Creative Commons License