GENERAL INFO

Title: 000217737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N6O2S
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: -1459.01798430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5741 -2.7150 2.2814 7.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5943 -138.1686 -159.2467 -28.9971 5.7475 4.3931

JOB |

Energies

Energy Value Units
SCF Done: -1459.01795904 Eh
Zero-point correction 0.349149 Eh
Thermal correction to Energy 0.370571 Eh
Thermal correction to Enthalpy 0.371515 Eh
Thermal correction to Gibbs Free Energy 0.297683 Eh
Sum of electronic and zero-point Energies -1458.668810 Eh
Sum of electronic and thermal Energies -1458.647388 Eh
Sum of electronic and thermal Enthalpies -1458.646444 Eh
Sum of electronic and thermal Free Energies -1458.720276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8023 2.5359 -1.7594 7.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4216 -134.8611 -156.9047 24.8931 -0.5332 7.4728

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