GENERAL INFO

Title: 000113684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.940527142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2303 -0.2350 1.6398 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9429 -56.5333 -69.7782 -6.2876 0.5883 0.9832

JOB |

Energies

Energy Value Units
SCF Done: -838.940467844 Eh
Zero-point correction 0.253520 Eh
Thermal correction to Energy 0.269374 Eh
Thermal correction to Enthalpy 0.270318 Eh
Thermal correction to Gibbs Free Energy 0.210513 Eh
Sum of electronic and zero-point Energies -838.686948 Eh
Sum of electronic and thermal Energies -838.671094 Eh
Sum of electronic and thermal Enthalpies -838.670150 Eh
Sum of electronic and thermal Free Energies -838.729955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3355 1.1245 1.5928 3.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1364 -58.4175 -69.3824 -0.8709 0.7068 -2.0709

Report data Creative Commons License
This HTML file Creative Commons License