GENERAL INFO

Title: 000157251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1066.87052516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5818 -1.0711 0.8610 2.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7240 -102.3849 -108.6486 -2.0713 -0.8621 2.8219

JOB |

Energies

Energy Value Units
SCF Done: -1066.87049558 Eh
Zero-point correction 0.277551 Eh
Thermal correction to Energy 0.294493 Eh
Thermal correction to Enthalpy 0.295437 Eh
Thermal correction to Gibbs Free Energy 0.228915 Eh
Sum of electronic and zero-point Energies -1066.592944 Eh
Sum of electronic and thermal Energies -1066.576003 Eh
Sum of electronic and thermal Enthalpies -1066.575058 Eh
Sum of electronic and thermal Free Energies -1066.641580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4279 -1.3664 -0.8894 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3119 -103.1054 -108.3915 1.4878 -1.4465 -3.1931

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