GENERAL INFO

Title: 000113682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -951.545294825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5563 -1.0662 -0.3320 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8078 -84.2434 -87.3642 0.0948 -1.6395 -2.7123

JOB |

Energies

Energy Value Units
SCF Done: -951.545300725 Eh
Zero-point correction 0.236047 Eh
Thermal correction to Energy 0.252395 Eh
Thermal correction to Enthalpy 0.253339 Eh
Thermal correction to Gibbs Free Energy 0.189136 Eh
Sum of electronic and zero-point Energies -951.309254 Eh
Sum of electronic and thermal Energies -951.292906 Eh
Sum of electronic and thermal Enthalpies -951.291962 Eh
Sum of electronic and thermal Free Energies -951.356165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5638 -0.5977 0.9118 3.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8976 -82.7620 -88.8338 -2.1376 -1.7145 0.8531

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