GENERAL INFO

Title: 000005454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -2002.69196502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7061 1.6232 -4.4226 7.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3888 -184.4128 -198.5983 -7.3309 32.3224 14.4894

JOB |

Energies

Energy Value Units
SCF Done: -2002.69196616 Eh
Zero-point correction 0.475217 Eh
Thermal correction to Energy 0.505571 Eh
Thermal correction to Enthalpy 0.506515 Eh
Thermal correction to Gibbs Free Energy 0.411009 Eh
Sum of electronic and zero-point Energies -2002.216750 Eh
Sum of electronic and thermal Energies -2002.186395 Eh
Sum of electronic and thermal Enthalpies -2002.185451 Eh
Sum of electronic and thermal Free Energies -2002.280957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6751 2.0523 -4.2817 7.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5871 -186.5527 -196.8147 -9.3507 31.0807 15.7218

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