GENERAL INFO

Title: 000122412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1526.39336939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2301 1.6429 0.3783 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5815 -166.7313 -163.9492 11.4335 -2.0006 2.9548

JOB |

Energies

Energy Value Units
SCF Done: -1526.39315975 Eh
Zero-point correction 0.422695 Eh
Thermal correction to Energy 0.447076 Eh
Thermal correction to Enthalpy 0.448020 Eh
Thermal correction to Gibbs Free Energy 0.366515 Eh
Sum of electronic and zero-point Energies -1525.970464 Eh
Sum of electronic and thermal Energies -1525.946084 Eh
Sum of electronic and thermal Enthalpies -1525.945140 Eh
Sum of electronic and thermal Free Energies -1526.026645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 1.3089 1.0881 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6743 -164.4734 -161.4972 13.2820 3.6621 1.9073

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