GENERAL INFO

Title: 000013270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 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: -1063.34927007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 -2.4863 -0.5152 3.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6491 -100.3303 -106.7903 9.4325 0.3073 1.0444

JOB |

Energies

Energy Value Units
SCF Done: -1063.34923181 Eh
Zero-point correction 0.290851 Eh
Thermal correction to Energy 0.310052 Eh
Thermal correction to Enthalpy 0.310997 Eh
Thermal correction to Gibbs Free Energy 0.239899 Eh
Sum of electronic and zero-point Energies -1063.058381 Eh
Sum of electronic and thermal Energies -1063.039179 Eh
Sum of electronic and thermal Enthalpies -1063.038235 Eh
Sum of electronic and thermal Free Energies -1063.109332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6492 -2.5309 0.3429 3.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3905 -99.4399 -106.9364 -8.9190 -0.0128 -0.6466

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