GENERAL INFO

Title: 000230643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4S
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: -1084.15571111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3299 -1.5128 -0.0386 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7174 -114.9528 -110.5069 -7.5252 0.3573 -0.9474

JOB |

Energies

Energy Value Units
SCF Done: -1084.15571306 Eh
Zero-point correction 0.286841 Eh
Thermal correction to Energy 0.304389 Eh
Thermal correction to Enthalpy 0.305333 Eh
Thermal correction to Gibbs Free Energy 0.239714 Eh
Sum of electronic and zero-point Energies -1083.868872 Eh
Sum of electronic and thermal Energies -1083.851324 Eh
Sum of electronic and thermal Enthalpies -1083.850380 Eh
Sum of electronic and thermal Free Energies -1083.915999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3331 1.5079 -0.0456 2.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8623 -114.7083 -110.5419 -7.1761 -0.0393 0.9035

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