GENERAL INFO

Title: 000050301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 4 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: -1582.68114970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7469 3.9298 0.5399 4.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1982 -171.3540 -179.9111 1.1516 -2.9703 -1.1742

JOB |

Energies

Energy Value Units
SCF Done: -1582.68112709 Eh
Zero-point correction 0.446043 Eh
Thermal correction to Energy 0.473624 Eh
Thermal correction to Enthalpy 0.474568 Eh
Thermal correction to Gibbs Free Energy 0.384616 Eh
Sum of electronic and zero-point Energies -1582.235084 Eh
Sum of electronic and thermal Energies -1582.207503 Eh
Sum of electronic and thermal Enthalpies -1582.206559 Eh
Sum of electronic and thermal Free Energies -1582.296511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5889 4.0614 0.2921 4.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3884 -170.1972 -179.7314 2.8074 -3.3193 -2.0165

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