GENERAL INFO

Title: 000228423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O2S
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: -1386.63670812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5271 -1.2112 1.3675 1.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3577 -145.6272 -145.5095 8.3290 -13.7942 7.2808

JOB |

Energies

Energy Value Units
SCF Done: -1386.63667449 Eh
Zero-point correction 0.320614 Eh
Thermal correction to Energy 0.342197 Eh
Thermal correction to Enthalpy 0.343141 Eh
Thermal correction to Gibbs Free Energy 0.266705 Eh
Sum of electronic and zero-point Energies -1386.316060 Eh
Sum of electronic and thermal Energies -1386.294478 Eh
Sum of electronic and thermal Enthalpies -1386.293534 Eh
Sum of electronic and thermal Free Energies -1386.369970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 1.7442 0.7342 1.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3171 -140.8092 -145.6352 15.7728 8.0610 -6.6196

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