GENERAL INFO

Title: 000040101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1924.20001629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2005 -1.0108 -3.8983 5.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7279 -170.3373 -174.3472 21.2137 2.1715 0.0901

JOB |

Energies

Energy Value Units
SCF Done: -1924.19998787 Eh
Zero-point correction 0.419968 Eh
Thermal correction to Energy 0.447562 Eh
Thermal correction to Enthalpy 0.448507 Eh
Thermal correction to Gibbs Free Energy 0.361262 Eh
Sum of electronic and zero-point Energies -1923.780020 Eh
Sum of electronic and thermal Energies -1923.752426 Eh
Sum of electronic and thermal Enthalpies -1923.751481 Eh
Sum of electronic and thermal Free Energies -1923.838725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2872 0.3270 3.9217 5.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4162 -162.0553 -173.9101 -11.5444 -0.3380 -0.1991

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