GENERAL INFO

Title: 000298352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O3S
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: -1610.44129075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5946 1.5207 4.4744 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7858 -158.3168 -169.7537 -24.1179 7.3667 -0.6016

JOB |

Energies

Energy Value Units
SCF Done: -1610.44127943 Eh
Zero-point correction 0.362989 Eh
Thermal correction to Energy 0.387192 Eh
Thermal correction to Enthalpy 0.388137 Eh
Thermal correction to Gibbs Free Energy 0.305851 Eh
Sum of electronic and zero-point Energies -1610.078291 Eh
Sum of electronic and thermal Energies -1610.054087 Eh
Sum of electronic and thermal Enthalpies -1610.053143 Eh
Sum of electronic and thermal Free Energies -1610.135429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3502 -2.8295 -3.8784 4.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6714 -163.5084 -162.3422 20.4536 -14.8279 -4.3104

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