GENERAL INFO

Title: 000063513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 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: -1640.40032014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 1.8876 0.6547 2.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5985 -174.2525 -183.8410 -3.1931 -8.3177 -4.2662

JOB |

Energies

Energy Value Units
SCF Done: -1640.40028053 Eh
Zero-point correction 0.424190 Eh
Thermal correction to Energy 0.450871 Eh
Thermal correction to Enthalpy 0.451815 Eh
Thermal correction to Gibbs Free Energy 0.365829 Eh
Sum of electronic and zero-point Energies -1639.976090 Eh
Sum of electronic and thermal Energies -1639.949410 Eh
Sum of electronic and thermal Enthalpies -1639.948466 Eh
Sum of electronic and thermal Free Energies -1640.034451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6422 1.6801 -0.9985 2.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3804 -172.5496 -186.5618 2.1701 -6.9483 1.6942

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