GENERAL INFO

Title: 000009429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 4 O 2 S 2
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: -2019.92903998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -5.0238 3.1162 7.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1544 -201.9643 -188.5472 26.2447 -2.4292 3.8772

JOB |

Energies

Energy Value Units
SCF Done: -2019.92906488 Eh
Zero-point correction 0.487187 Eh
Thermal correction to Energy 0.517660 Eh
Thermal correction to Enthalpy 0.518604 Eh
Thermal correction to Gibbs Free Energy 0.422628 Eh
Sum of electronic and zero-point Energies -2019.441878 Eh
Sum of electronic and thermal Energies -2019.411405 Eh
Sum of electronic and thermal Enthalpies -2019.410461 Eh
Sum of electronic and thermal Free Energies -2019.506436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8292 4.9492 3.4870 7.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5941 -202.0508 -189.0293 24.9282 3.4042 -5.0507

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