GENERAL INFO

Title: 000210670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O2S
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: -1488.35246590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4449 0.2054 -1.8630 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0955 -157.7025 -148.2619 2.8187 7.1582 -11.1922

JOB |

Energies

Energy Value Units
SCF Done: -1488.35248482 Eh
Zero-point correction 0.420202 Eh
Thermal correction to Energy 0.444163 Eh
Thermal correction to Enthalpy 0.445108 Eh
Thermal correction to Gibbs Free Energy 0.364222 Eh
Sum of electronic and zero-point Energies -1487.932283 Eh
Sum of electronic and thermal Energies -1487.908321 Eh
Sum of electronic and thermal Enthalpies -1487.907377 Eh
Sum of electronic and thermal Free Energies -1487.988262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7193 -0.4319 -0.8987 4.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9601 -153.4790 -156.6060 -1.5096 -9.6174 11.8775

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