GENERAL INFO

Title: 000180614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 4 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: -1045.05269828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 2.7889 -0.3353 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8668 -99.8036 -99.2099 -5.5579 0.0765 -1.6332

JOB |

Energies

Energy Value Units
SCF Done: -1045.05271240 Eh
Zero-point correction 0.271313 Eh
Thermal correction to Energy 0.289396 Eh
Thermal correction to Enthalpy 0.290340 Eh
Thermal correction to Gibbs Free Energy 0.226125 Eh
Sum of electronic and zero-point Energies -1044.781399 Eh
Sum of electronic and thermal Energies -1044.763316 Eh
Sum of electronic and thermal Enthalpies -1044.762372 Eh
Sum of electronic and thermal Free Energies -1044.826588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2269 -2.7938 -0.1846 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5288 -99.2266 -99.3366 -6.2366 0.4603 2.0536

Report data Creative Commons License
This HTML file Creative Commons License