GENERAL INFO

Title: 000146116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1447.77155319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9747 4.9173 2.3441 8.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8274 -159.6733 -142.5066 34.5719 9.9291 -10.3639

JOB |

Energies

Energy Value Units
SCF Done: -1447.77156367 Eh
Zero-point correction 0.362486 Eh
Thermal correction to Energy 0.387665 Eh
Thermal correction to Enthalpy 0.388609 Eh
Thermal correction to Gibbs Free Energy 0.303514 Eh
Sum of electronic and zero-point Energies -1447.409077 Eh
Sum of electronic and thermal Energies -1447.383899 Eh
Sum of electronic and thermal Enthalpies -1447.382955 Eh
Sum of electronic and thermal Free Energies -1447.468049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8062 4.8444 2.9199 8.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8507 -158.3300 -146.1389 -25.1623 -22.6543 -13.2585

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