GENERAL INFO

Title: 000229169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N4O2S
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: -1082.18484595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 4.5399 -0.2171 4.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2624 -94.0655 -104.9684 0.7307 15.8292 -0.4067

JOB |

Energies

Energy Value Units
SCF Done: -1082.18485988 Eh
Zero-point correction 0.273044 Eh
Thermal correction to Energy 0.292694 Eh
Thermal correction to Enthalpy 0.293638 Eh
Thermal correction to Gibbs Free Energy 0.219322 Eh
Sum of electronic and zero-point Energies -1081.911816 Eh
Sum of electronic and thermal Energies -1081.892166 Eh
Sum of electronic and thermal Enthalpies -1081.891222 Eh
Sum of electronic and thermal Free Energies -1081.965538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -2.7743 -3.6001 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3964 -101.3698 -98.8272 12.5953 -9.6690 4.5752

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