GENERAL INFO

Title: 000264929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O3S
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: -1232.31220177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8207 1.6489 2.7749 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5651 -132.1016 -112.4193 9.6467 31.4330 -0.7227

JOB |

Energies

Energy Value Units
SCF Done: -1232.31218573 Eh
Zero-point correction 0.265386 Eh
Thermal correction to Energy 0.285891 Eh
Thermal correction to Enthalpy 0.286835 Eh
Thermal correction to Gibbs Free Energy 0.213370 Eh
Sum of electronic and zero-point Energies -1232.046800 Eh
Sum of electronic and thermal Energies -1232.026295 Eh
Sum of electronic and thermal Enthalpies -1232.025351 Eh
Sum of electronic and thermal Free Energies -1232.098816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6793 -2.5352 -2.1831 4.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7762 -128.3015 -114.3866 -23.2245 -27.3351 6.0504

Report data Creative Commons License
This HTML file Creative Commons License