GENERAL INFO

Title: 000134305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 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: -1807.90598499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2899 -1.9863 -1.6129 2.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1157 -155.3321 -157.7586 4.4543 4.5831 3.6378

JOB |

Energies

Energy Value Units
SCF Done: -1807.90585591 Eh
Zero-point correction 0.361073 Eh
Thermal correction to Energy 0.386557 Eh
Thermal correction to Enthalpy 0.387501 Eh
Thermal correction to Gibbs Free Energy 0.298291 Eh
Sum of electronic and zero-point Energies -1807.544783 Eh
Sum of electronic and thermal Energies -1807.519299 Eh
Sum of electronic and thermal Enthalpies -1807.518355 Eh
Sum of electronic and thermal Free Energies -1807.607565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 2.3960 0.9203 2.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4840 -149.2020 -160.3113 -4.4183 -0.4372 1.8722

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