GENERAL INFO

Title: 000199172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 O 2 S 1
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: -1496.08112829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8545 0.8477 -0.0044 5.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7276 -150.1492 -152.5177 -4.3985 6.0226 -1.0880

JOB |

Energies

Energy Value Units
SCF Done: -1496.08117324 Eh
Zero-point correction 0.330545 Eh
Thermal correction to Energy 0.354769 Eh
Thermal correction to Enthalpy 0.355713 Eh
Thermal correction to Gibbs Free Energy 0.273107 Eh
Sum of electronic and zero-point Energies -1495.750628 Eh
Sum of electronic and thermal Energies -1495.726404 Eh
Sum of electronic and thermal Enthalpies -1495.725460 Eh
Sum of electronic and thermal Free Energies -1495.808066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8849 0.5729 0.1951 5.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5788 -150.9872 -151.5557 -6.4950 -1.5376 0.9170

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