GENERAL INFO

Title: 000095177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1123.39098028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3015 4.4228 -0.0040 6.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1949 -109.4967 -117.2830 -26.7634 0.0368 0.1204

JOB |

Energies

Energy Value Units
SCF Done: -1123.39098473 Eh
Zero-point correction 0.315937 Eh
Thermal correction to Energy 0.335116 Eh
Thermal correction to Enthalpy 0.336060 Eh
Thermal correction to Gibbs Free Energy 0.264662 Eh
Sum of electronic and zero-point Energies -1123.075048 Eh
Sum of electronic and thermal Energies -1123.055869 Eh
Sum of electronic and thermal Enthalpies -1123.054925 Eh
Sum of electronic and thermal Free Energies -1123.126323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2604 -4.4626 0.0019 6.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1712 -110.8376 -117.2832 28.7517 -0.0117 0.0205

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