GENERAL INFO

Title: 000194775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 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: -990.769083548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1067 -1.4493 -0.9695 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0026 -84.8533 -101.3748 10.8327 0.3160 3.9268

JOB |

Energies

Energy Value Units
SCF Done: -990.769060774 Eh
Zero-point correction 0.265390 Eh
Thermal correction to Energy 0.281315 Eh
Thermal correction to Enthalpy 0.282259 Eh
Thermal correction to Gibbs Free Energy 0.221004 Eh
Sum of electronic and zero-point Energies -990.503671 Eh
Sum of electronic and thermal Energies -990.487746 Eh
Sum of electronic and thermal Enthalpies -990.486802 Eh
Sum of electronic and thermal Free Energies -990.548057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0193 -1.5215 0.9546 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4831 -83.7928 -101.4868 -10.3540 -0.0292 -3.7248

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