GENERAL INFO

Title: 000238853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O2S
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: -1495.98209259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4620 -3.7179 -1.5960 8.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7786 -145.5947 -167.3795 -11.2966 -29.0244 -2.2619

JOB |

Energies

Energy Value Units
SCF Done: -1495.98204535 Eh
Zero-point correction 0.329605 Eh
Thermal correction to Energy 0.352502 Eh
Thermal correction to Enthalpy 0.353446 Eh
Thermal correction to Gibbs Free Energy 0.273825 Eh
Sum of electronic and zero-point Energies -1495.652441 Eh
Sum of electronic and thermal Energies -1495.629543 Eh
Sum of electronic and thermal Enthalpies -1495.628599 Eh
Sum of electronic and thermal Free Energies -1495.708220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4248 -1.5623 3.8036 8.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0906 -164.5041 -146.2393 -31.7382 9.9641 0.9466

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