GENERAL INFO

Title: 000242450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146028
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: -1061.33880412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8338 2.0049 -1.2183 3.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3583 -96.1545 -95.1854 -2.1372 2.2379 -2.2631

JOB |

Energies

Energy Value Units
SCF Done: -1061.33881851 Eh
Zero-point correction 0.192457 Eh
Thermal correction to Energy 0.208235 Eh
Thermal correction to Enthalpy 0.209179 Eh
Thermal correction to Gibbs Free Energy 0.147588 Eh
Sum of electronic and zero-point Energies -1061.146362 Eh
Sum of electronic and thermal Energies -1061.130584 Eh
Sum of electronic and thermal Enthalpies -1061.129639 Eh
Sum of electronic and thermal Free Energies -1061.191231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4610 -2.4694 1.1754 3.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3325 -92.9940 -95.4180 6.6221 -1.7607 -2.9443

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