GENERAL INFO

Title: 000295826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4S
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: -1198.27380169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7080 -4.5816 -1.1825 6.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1280 -129.7787 -122.8566 -2.6878 0.7921 -1.1831

JOB |

Energies

Energy Value Units
SCF Done: -1198.27377798 Eh
Zero-point correction 0.303355 Eh
Thermal correction to Energy 0.323210 Eh
Thermal correction to Enthalpy 0.324155 Eh
Thermal correction to Gibbs Free Energy 0.250358 Eh
Sum of electronic and zero-point Energies -1197.970423 Eh
Sum of electronic and thermal Energies -1197.950568 Eh
Sum of electronic and thermal Enthalpies -1197.949623 Eh
Sum of electronic and thermal Free Energies -1198.023420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8211 -4.5424 -0.9506 6.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7344 -129.2154 -122.7685 -3.3979 0.7760 -0.8160

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