GENERAL INFO

Title: 000269590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163550
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: -1495.88583008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2813 -0.4004 3.0764 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2558 -138.8842 -153.6122 21.4967 -14.8146 8.2910

JOB |

Energies

Energy Value Units
SCF Done: -1495.88594211 Eh
Zero-point correction 0.327195 Eh
Thermal correction to Energy 0.351805 Eh
Thermal correction to Enthalpy 0.352749 Eh
Thermal correction to Gibbs Free Energy 0.268540 Eh
Sum of electronic and zero-point Energies -1495.558747 Eh
Sum of electronic and thermal Energies -1495.534138 Eh
Sum of electronic and thermal Enthalpies -1495.533193 Eh
Sum of electronic and thermal Free Energies -1495.617402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2709 -1.2347 2.8474 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2612 -136.1179 -157.6782 13.8279 23.4660 1.2979

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