GENERAL INFO

Title: 000127603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 1 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: -950.560772964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8723 -1.7246 -4.3838 6.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8345 -81.6481 -84.0983 0.1707 0.3196 -3.7824

JOB |

Energies

Energy Value Units
SCF Done: -950.560790759 Eh
Zero-point correction 0.229485 Eh
Thermal correction to Energy 0.244275 Eh
Thermal correction to Enthalpy 0.245219 Eh
Thermal correction to Gibbs Free Energy 0.186921 Eh
Sum of electronic and zero-point Energies -950.331306 Eh
Sum of electronic and thermal Energies -950.316516 Eh
Sum of electronic and thermal Enthalpies -950.315572 Eh
Sum of electronic and thermal Free Energies -950.373870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0949 2.6138 3.6247 6.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1387 -82.6449 -81.2640 0.7337 0.6844 -2.9715

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