GENERAL INFO

Title: 000037824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 4 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: -1199.46963630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3467 3.7094 0.5105 5.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0957 -122.4639 -124.9504 8.0250 -0.5788 2.9087

JOB |

Energies

Energy Value Units
SCF Done: -1199.46958912 Eh
Zero-point correction 0.331340 Eh
Thermal correction to Energy 0.348869 Eh
Thermal correction to Enthalpy 0.349813 Eh
Thermal correction to Gibbs Free Energy 0.286182 Eh
Sum of electronic and zero-point Energies -1199.138249 Eh
Sum of electronic and thermal Energies -1199.120720 Eh
Sum of electronic and thermal Enthalpies -1199.119776 Eh
Sum of electronic and thermal Free Energies -1199.183408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3760 4.4179 -0.2304 5.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5734 -127.4182 -125.2433 -10.3604 -0.6928 -3.5670

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