GENERAL INFO

Title: 000198574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 1 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: -1749.90713314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3867 -0.0123 0.5118 2.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4256 -158.5819 -159.8607 18.7344 1.2863 3.4644

JOB |

Energies

Energy Value Units
SCF Done: -1749.90709465 Eh
Zero-point correction 0.365514 Eh
Thermal correction to Energy 0.389501 Eh
Thermal correction to Enthalpy 0.390445 Eh
Thermal correction to Gibbs Free Energy 0.307725 Eh
Sum of electronic and zero-point Energies -1749.541580 Eh
Sum of electronic and thermal Energies -1749.517594 Eh
Sum of electronic and thermal Enthalpies -1749.516650 Eh
Sum of electronic and thermal Free Energies -1749.599369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3931 0.1461 0.4594 2.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9743 -160.6283 -159.9589 16.0537 2.4435 3.7859

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