GENERAL INFO

Title: 000161140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1044.07362139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7814 0.0542 2.4950 10.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2641 -88.5377 -90.6784 -5.6477 -2.7918 -2.7181

JOB |

Energies

Energy Value Units
SCF Done: -1044.07365690 Eh
Zero-point correction 0.247925 Eh
Thermal correction to Energy 0.263903 Eh
Thermal correction to Enthalpy 0.264847 Eh
Thermal correction to Gibbs Free Energy 0.203029 Eh
Sum of electronic and zero-point Energies -1043.825732 Eh
Sum of electronic and thermal Energies -1043.809754 Eh
Sum of electronic and thermal Enthalpies -1043.808810 Eh
Sum of electronic and thermal Free Energies -1043.870628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7176 1.5258 2.0913 9.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6718 -86.6334 -93.1709 -5.1066 4.7940 1.5480

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