GENERAL INFO

Title: 000239744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153710
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: -1495.97482185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1981 -6.1384 3.2930 9.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5341 -160.0158 -148.4539 -22.3505 9.8617 0.9306

JOB |

Energies

Energy Value Units
SCF Done: -1495.97481943 Eh
Zero-point correction 0.329576 Eh
Thermal correction to Energy 0.353421 Eh
Thermal correction to Enthalpy 0.354365 Eh
Thermal correction to Gibbs Free Energy 0.268799 Eh
Sum of electronic and zero-point Energies -1495.645243 Eh
Sum of electronic and thermal Energies -1495.621398 Eh
Sum of electronic and thermal Enthalpies -1495.620454 Eh
Sum of electronic and thermal Free Energies -1495.706021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4405 6.6048 -1.3577 9.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1983 -151.0904 -151.6541 -21.4106 7.4057 3.2577

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