GENERAL INFO

Title: 000126363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65538
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: -1695.96603949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1475 8.0848 -2.9660 9.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5453 -199.1602 -188.7377 3.5416 -5.0965 -7.1052

JOB |

Energies

Energy Value Units
SCF Done: -1695.96591931 Eh
Zero-point correction 0.467821 Eh
Thermal correction to Energy 0.497190 Eh
Thermal correction to Enthalpy 0.498134 Eh
Thermal correction to Gibbs Free Energy 0.404745 Eh
Sum of electronic and zero-point Energies -1695.498098 Eh
Sum of electronic and thermal Energies -1695.468729 Eh
Sum of electronic and thermal Enthalpies -1695.467785 Eh
Sum of electronic and thermal Free Energies -1695.561174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7044 -8.3676 -2.5928 9.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7619 -196.9461 -189.6448 -2.2511 8.4950 5.8067

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