GENERAL INFO

Title: 000091146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 3 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: -1230.97095897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7820 1.7327 -0.1320 8.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0144 -112.5052 -111.8398 0.9615 -1.0959 -1.4494

JOB |

Energies

Energy Value Units
SCF Done: -1230.97101905 Eh
Zero-point correction 0.240576 Eh
Thermal correction to Energy 0.258942 Eh
Thermal correction to Enthalpy 0.259886 Eh
Thermal correction to Gibbs Free Energy 0.193450 Eh
Sum of electronic and zero-point Energies -1230.730443 Eh
Sum of electronic and thermal Energies -1230.712077 Eh
Sum of electronic and thermal Enthalpies -1230.711133 Eh
Sum of electronic and thermal Free Energies -1230.777569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7519 -1.8792 -0.1281 8.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0497 -112.5603 -112.1152 -0.0024 1.2291 -1.4883

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