GENERAL INFO

Title: 000229326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2OS
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: -1473.27710256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1066 1.5246 -2.0662 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4743 -169.2835 -156.9368 -3.0437 13.2888 -0.0883

JOB |

Energies

Energy Value Units
SCF Done: -1473.27719604 Eh
Zero-point correction 0.434278 Eh
Thermal correction to Energy 0.460313 Eh
Thermal correction to Enthalpy 0.461258 Eh
Thermal correction to Gibbs Free Energy 0.375526 Eh
Sum of electronic and zero-point Energies -1472.842918 Eh
Sum of electronic and thermal Energies -1472.816883 Eh
Sum of electronic and thermal Enthalpies -1472.815939 Eh
Sum of electronic and thermal Free Energies -1472.901670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1189 1.5947 2.0046 2.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9621 -167.9174 -160.2146 6.2980 11.1628 0.9800

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