GENERAL INFO

Title: 000220467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4S2
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: -1441.68507221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8177 -1.8523 2.0044 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7516 -111.9313 -113.2567 3.4192 7.7147 -3.9154

JOB |

Energies

Energy Value Units
SCF Done: -1441.68504049 Eh
Zero-point correction 0.239099 Eh
Thermal correction to Energy 0.256756 Eh
Thermal correction to Enthalpy 0.257701 Eh
Thermal correction to Gibbs Free Energy 0.189009 Eh
Sum of electronic and zero-point Energies -1441.445942 Eh
Sum of electronic and thermal Energies -1441.428284 Eh
Sum of electronic and thermal Enthalpies -1441.427340 Eh
Sum of electronic and thermal Free Energies -1441.496032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7653 -2.4546 1.3107 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7527 -109.8277 -114.8415 2.0887 9.5773 -2.5175

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