GENERAL INFO

Title: 000242662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N6S
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: -1346.95347850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4311 4.7436 -2.1754 6.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3542 -141.8554 -141.7800 -12.6911 4.8416 3.4499

JOB |

Energies

Energy Value Units
SCF Done: -1346.95335424 Eh
Zero-point correction 0.343718 Eh
Thermal correction to Energy 0.366181 Eh
Thermal correction to Enthalpy 0.367126 Eh
Thermal correction to Gibbs Free Energy 0.287460 Eh
Sum of electronic and zero-point Energies -1346.609637 Eh
Sum of electronic and thermal Energies -1346.587173 Eh
Sum of electronic and thermal Enthalpies -1346.586229 Eh
Sum of electronic and thermal Free Energies -1346.665894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2543 5.2599 -0.8665 6.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8376 -141.4273 -139.8488 -12.0517 1.5616 1.8815

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