GENERAL INFO

Title: 000180092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1524.09381601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5600 -1.9555 -2.7926 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0800 -152.8518 -157.9372 9.2692 -3.0369 4.2087

JOB |

Energies

Energy Value Units
SCF Done: -1524.09371117 Eh
Zero-point correction 0.378218 Eh
Thermal correction to Energy 0.403298 Eh
Thermal correction to Enthalpy 0.404243 Eh
Thermal correction to Gibbs Free Energy 0.323135 Eh
Sum of electronic and zero-point Energies -1523.715493 Eh
Sum of electronic and thermal Energies -1523.690413 Eh
Sum of electronic and thermal Enthalpies -1523.689468 Eh
Sum of electronic and thermal Free Energies -1523.770576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1590 2.2903 2.7337 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7116 -157.2775 -158.0162 -9.7896 2.9881 4.3426

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