GENERAL INFO

Title: 000035067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 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: -1116.24476151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6353 0.0742 0.3722 6.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0213 -92.7059 -109.5398 0.3485 0.4687 -0.0967

JOB |

Energies

Energy Value Units
SCF Done: -1116.24475930 Eh
Zero-point correction 0.263269 Eh
Thermal correction to Energy 0.281975 Eh
Thermal correction to Enthalpy 0.282919 Eh
Thermal correction to Gibbs Free Energy 0.213810 Eh
Sum of electronic and zero-point Energies -1115.981490 Eh
Sum of electronic and thermal Energies -1115.962784 Eh
Sum of electronic and thermal Enthalpies -1115.961840 Eh
Sum of electronic and thermal Free Energies -1116.030949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6463 0.0048 0.0061 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8692 -92.7143 -109.5177 -0.0371 0.0028 0.4500

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