GENERAL INFO

Title: 000243472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N5OS
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: -1365.61322909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4213 3.6517 2.6385 5.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4878 -134.6236 -138.1691 -1.5881 -9.6552 -3.6742

JOB |

Energies

Energy Value Units
SCF Done: -1365.61319380 Eh
Zero-point correction 0.312031 Eh
Thermal correction to Energy 0.332430 Eh
Thermal correction to Enthalpy 0.333374 Eh
Thermal correction to Gibbs Free Energy 0.258424 Eh
Sum of electronic and zero-point Energies -1365.301163 Eh
Sum of electronic and thermal Energies -1365.280763 Eh
Sum of electronic and thermal Enthalpies -1365.279819 Eh
Sum of electronic and thermal Free Energies -1365.354770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4370 4.0276 1.9998 5.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8308 -135.4451 -136.7617 -2.9082 -9.1781 -3.8633

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