GENERAL INFO

Title: 000133476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 O 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: -1695.97156215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3755 9.4448 -3.8397 10.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7007 -190.1646 -184.1357 7.9123 -3.0255 -12.3199

JOB |

Energies

Energy Value Units
SCF Done: -1695.97144333 Eh
Zero-point correction 0.468409 Eh
Thermal correction to Energy 0.498343 Eh
Thermal correction to Enthalpy 0.499288 Eh
Thermal correction to Gibbs Free Energy 0.403662 Eh
Sum of electronic and zero-point Energies -1695.503035 Eh
Sum of electronic and thermal Energies -1695.473100 Eh
Sum of electronic and thermal Enthalpies -1695.472156 Eh
Sum of electronic and thermal Free Energies -1695.567782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5850 10.2660 1.3004 10.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6722 -182.8510 -190.5434 -3.6356 -4.6575 10.5726

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