GENERAL INFO

Title: 000040107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1376.10305612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6535 -0.9296 3.3122 5.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6706 -144.0366 -157.2663 -4.7301 9.8391 -7.9031

JOB |

Energies

Energy Value Units
SCF Done: -1376.10304791 Eh
Zero-point correction 0.413783 Eh
Thermal correction to Energy 0.437031 Eh
Thermal correction to Enthalpy 0.437975 Eh
Thermal correction to Gibbs Free Energy 0.361094 Eh
Sum of electronic and zero-point Energies -1375.689265 Eh
Sum of electronic and thermal Energies -1375.666017 Eh
Sum of electronic and thermal Enthalpies -1375.665073 Eh
Sum of electronic and thermal Free Energies -1375.741954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7790 -0.9363 3.1262 5.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3141 -142.7312 -157.3831 -4.6776 9.4822 -7.7144

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