GENERAL INFO

Title: 000021698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1456.23099497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3154 -2.0511 -1.5287 2.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1340 -137.7111 -162.1974 2.3356 5.3004 3.6675

JOB |

Energies

Energy Value Units
SCF Done: -1456.23092431 Eh
Zero-point correction 0.502825 Eh
Thermal correction to Energy 0.530761 Eh
Thermal correction to Enthalpy 0.531705 Eh
Thermal correction to Gibbs Free Energy 0.439777 Eh
Sum of electronic and zero-point Energies -1455.728099 Eh
Sum of electronic and thermal Energies -1455.700164 Eh
Sum of electronic and thermal Enthalpies -1455.699220 Eh
Sum of electronic and thermal Free Energies -1455.791148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3646 3.0954 -0.2881 3.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0486 -136.0659 -163.2655 4.1931 -2.3113 0.6188

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