GENERAL INFO

Title: 000017676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 O 2 S 1
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: -1604.89051704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 -4.8447 -0.9111 5.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8496 -198.9743 -165.3806 -5.6154 11.5977 4.7868

JOB |

Energies

Energy Value Units
SCF Done: -1604.89038537 Eh
Zero-point correction 0.478135 Eh
Thermal correction to Energy 0.505454 Eh
Thermal correction to Enthalpy 0.506398 Eh
Thermal correction to Gibbs Free Energy 0.418015 Eh
Sum of electronic and zero-point Energies -1604.412251 Eh
Sum of electronic and thermal Energies -1604.384932 Eh
Sum of electronic and thermal Enthalpies -1604.383988 Eh
Sum of electronic and thermal Free Energies -1604.472370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3477 -4.9536 0.5655 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6888 -198.9095 -165.8102 3.6989 11.6961 -8.0218

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