GENERAL INFO

Title: 000234612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3OS
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: -831.614692175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1415 6.4342 -0.0186 6.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8988 -71.5012 -66.0760 7.0048 -0.0093 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -831.614691317 Eh
Zero-point correction 0.120935 Eh
Thermal correction to Energy 0.130998 Eh
Thermal correction to Enthalpy 0.131942 Eh
Thermal correction to Gibbs Free Energy 0.083365 Eh
Sum of electronic and zero-point Energies -831.493756 Eh
Sum of electronic and thermal Energies -831.483694 Eh
Sum of electronic and thermal Enthalpies -831.482750 Eh
Sum of electronic and thermal Free Energies -831.531326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3532 -6.4261 0.0024 6.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4765 -74.1128 -66.0760 8.6562 -0.0123 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License