GENERAL INFO

Title: 000072024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 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: -1594.21677929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9509 -3.0750 1.1965 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7029 -163.5035 -174.4326 27.4831 0.0453 -0.5805

JOB |

Energies

Energy Value Units
SCF Done: -1594.21675110 Eh
Zero-point correction 0.374506 Eh
Thermal correction to Energy 0.399205 Eh
Thermal correction to Enthalpy 0.400149 Eh
Thermal correction to Gibbs Free Energy 0.316360 Eh
Sum of electronic and zero-point Energies -1593.842245 Eh
Sum of electronic and thermal Energies -1593.817546 Eh
Sum of electronic and thermal Enthalpies -1593.816602 Eh
Sum of electronic and thermal Free Energies -1593.900391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8337 3.1667 1.1407 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4865 -160.3664 -174.4824 28.3417 -0.8062 0.4870

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