GENERAL INFO

Title: 000223750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4OS
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: -1350.75483503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6100 1.1293 0.0431 1.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9144 -136.8424 -146.9858 9.3589 0.5064 0.5711

JOB |

Energies

Energy Value Units
SCF Done: -1350.75485613 Eh
Zero-point correction 0.342624 Eh
Thermal correction to Energy 0.365221 Eh
Thermal correction to Enthalpy 0.366165 Eh
Thermal correction to Gibbs Free Energy 0.287921 Eh
Sum of electronic and zero-point Energies -1350.412232 Eh
Sum of electronic and thermal Energies -1350.389636 Eh
Sum of electronic and thermal Enthalpies -1350.388691 Eh
Sum of electronic and thermal Free Energies -1350.466935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5451 1.1628 0.0032 1.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0932 -138.5324 -147.0159 8.6086 0.0215 0.0681

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