GENERAL INFO

Title: 000103726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 2 O 3 S 3
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: -2418.59515045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 -2.2608 -2.3380 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4096 -189.5289 -174.4096 -1.2559 -1.5165 2.1546

JOB |

Energies

Energy Value Units
SCF Done: -2418.59507953 Eh
Zero-point correction 0.432441 Eh
Thermal correction to Energy 0.463871 Eh
Thermal correction to Enthalpy 0.464815 Eh
Thermal correction to Gibbs Free Energy 0.366094 Eh
Sum of electronic and zero-point Energies -2418.162639 Eh
Sum of electronic and thermal Energies -2418.131209 Eh
Sum of electronic and thermal Enthalpies -2418.130265 Eh
Sum of electronic and thermal Free Energies -2418.228986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 -0.1268 3.5341 3.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3036 -186.3429 -176.2500 7.9415 -5.5048 5.9527

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