GENERAL INFO

Title: 000191117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 6 S 1
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: -1308.87971413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8790 0.2640 -1.4018 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0564 -128.3319 -141.2435 12.3019 0.6384 3.5381

JOB |

Energies

Energy Value Units
SCF Done: -1308.87962336 Eh
Zero-point correction 0.343406 Eh
Thermal correction to Energy 0.362496 Eh
Thermal correction to Enthalpy 0.363440 Eh
Thermal correction to Gibbs Free Energy 0.294362 Eh
Sum of electronic and zero-point Energies -1308.536218 Eh
Sum of electronic and thermal Energies -1308.517127 Eh
Sum of electronic and thermal Enthalpies -1308.516183 Eh
Sum of electronic and thermal Free Energies -1308.585261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8720 0.2525 1.4135 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2053 -126.8347 -139.8560 -11.1945 2.3160 -5.5461

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