GENERAL INFO

Title: 000190736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 2 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: -1099.46321689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 2.5603 -0.5479 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4677 -96.2447 -104.2986 16.9665 -2.0357 -1.1071

JOB |

Energies

Energy Value Units
SCF Done: -1099.46323574 Eh
Zero-point correction 0.201790 Eh
Thermal correction to Energy 0.217671 Eh
Thermal correction to Enthalpy 0.218616 Eh
Thermal correction to Gibbs Free Energy 0.157514 Eh
Sum of electronic and zero-point Energies -1099.261446 Eh
Sum of electronic and thermal Energies -1099.245564 Eh
Sum of electronic and thermal Enthalpies -1099.244620 Eh
Sum of electronic and thermal Free Energies -1099.305721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5397 -2.6134 0.0289 2.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0771 -96.9611 -104.5090 -16.7584 0.0146 -0.0134

Report data Creative Commons License
This HTML file Creative Commons License