GENERAL INFO

Title: 000084008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 O 1 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: -1528.59530207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7859 3.8364 0.3748 6.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1398 -179.5275 -162.9333 -18.3716 4.4702 -3.9770

JOB |

Energies

Energy Value Units
SCF Done: -1528.59526604 Eh
Zero-point correction 0.451468 Eh
Thermal correction to Energy 0.478950 Eh
Thermal correction to Enthalpy 0.479894 Eh
Thermal correction to Gibbs Free Energy 0.386283 Eh
Sum of electronic and zero-point Energies -1528.143798 Eh
Sum of electronic and thermal Energies -1528.116316 Eh
Sum of electronic and thermal Enthalpies -1528.115372 Eh
Sum of electronic and thermal Free Energies -1528.208983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8030 3.7917 0.5654 6.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7677 -178.8045 -163.4238 -20.1755 2.2829 -5.1225

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