GENERAL INFO

Title: 000040097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1886.14223421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9646 3.7542 -3.2125 7.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9553 -176.5266 -171.9830 17.1395 -22.7054 0.8352

JOB |

Energies

Energy Value Units
SCF Done: -1886.14207304 Eh
Zero-point correction 0.415581 Eh
Thermal correction to Energy 0.442141 Eh
Thermal correction to Enthalpy 0.443085 Eh
Thermal correction to Gibbs Free Energy 0.356375 Eh
Sum of electronic and zero-point Energies -1885.726492 Eh
Sum of electronic and thermal Energies -1885.699932 Eh
Sum of electronic and thermal Enthalpies -1885.698988 Eh
Sum of electronic and thermal Free Energies -1885.785698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0694 3.3157 -3.4846 7.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8460 -176.1376 -171.5070 13.6934 -23.2084 0.9206

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