GENERAL INFO

Title: 000237930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3S
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: -913.522040058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2885 1.3241 0.7086 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6405 -75.5393 -88.2833 -3.9345 1.8016 2.6215

JOB |

Energies

Energy Value Units
SCF Done: -913.521957358 Eh
Zero-point correction 0.230740 Eh
Thermal correction to Energy 0.244828 Eh
Thermal correction to Enthalpy 0.245772 Eh
Thermal correction to Gibbs Free Energy 0.187884 Eh
Sum of electronic and zero-point Energies -913.291217 Eh
Sum of electronic and thermal Energies -913.277129 Eh
Sum of electronic and thermal Enthalpies -913.276185 Eh
Sum of electronic and thermal Free Energies -913.334073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 1.5038 -0.0177 1.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1740 -75.8738 -88.0689 -2.4609 2.8545 -3.6872

Report data Creative Commons License
This HTML file Creative Commons License