GENERAL INFO

Title: 000260868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O2S
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: -1425.91213011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5127 1.3651 0.8122 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8665 -144.9010 -152.8055 -20.9743 -10.0805 -8.7595

JOB |

Energies

Energy Value Units
SCF Done: -1425.91213043 Eh
Zero-point correction 0.347684 Eh
Thermal correction to Energy 0.371582 Eh
Thermal correction to Enthalpy 0.372526 Eh
Thermal correction to Gibbs Free Energy 0.289975 Eh
Sum of electronic and zero-point Energies -1425.564447 Eh
Sum of electronic and thermal Energies -1425.540548 Eh
Sum of electronic and thermal Enthalpies -1425.539604 Eh
Sum of electronic and thermal Free Energies -1425.622155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5234 -1.3773 -0.7841 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9422 -145.0141 -152.4689 20.9990 9.4951 -8.8959

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