GENERAL INFO

Title: 000096987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1675.07069251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2742 -1.0443 0.0536 6.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4867 -156.4629 -148.3416 5.7571 0.0550 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -1675.07070318 Eh
Zero-point correction 0.378345 Eh
Thermal correction to Energy 0.403292 Eh
Thermal correction to Enthalpy 0.404236 Eh
Thermal correction to Gibbs Free Energy 0.319367 Eh
Sum of electronic and zero-point Energies -1674.692358 Eh
Sum of electronic and thermal Energies -1674.667412 Eh
Sum of electronic and thermal Enthalpies -1674.666467 Eh
Sum of electronic and thermal Free Energies -1674.751337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3008 -0.8709 0.0195 6.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6723 -156.0603 -148.3446 5.0765 0.2544 -0.1495

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