GENERAL INFO

Title: 000224661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2S
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: -1061.41726968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 -3.2172 1.0962 5.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3594 -103.4155 -90.0257 -8.1543 5.6989 -2.3470

JOB |

Energies

Energy Value Units
SCF Done: -1061.41722785 Eh
Zero-point correction 0.196735 Eh
Thermal correction to Energy 0.211578 Eh
Thermal correction to Enthalpy 0.212522 Eh
Thermal correction to Gibbs Free Energy 0.152295 Eh
Sum of electronic and zero-point Energies -1061.220493 Eh
Sum of electronic and thermal Energies -1061.205650 Eh
Sum of electronic and thermal Enthalpies -1061.204706 Eh
Sum of electronic and thermal Free Energies -1061.264933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9785 -3.8885 -0.6996 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7802 -99.3553 -90.8999 12.6633 2.9579 1.5604

Report data Creative Commons License
This HTML file Creative Commons License