GENERAL INFO

Title: 000190725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114157
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: -1099.40047242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 6.7724 0.5100 6.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1264 -105.2295 -101.8442 -8.5798 -3.5507 2.8614

JOB |

Energies

Energy Value Units
SCF Done: -1099.40046748 Eh
Zero-point correction 0.200074 Eh
Thermal correction to Energy 0.215661 Eh
Thermal correction to Enthalpy 0.216606 Eh
Thermal correction to Gibbs Free Energy 0.155446 Eh
Sum of electronic and zero-point Energies -1099.200393 Eh
Sum of electronic and thermal Energies -1099.184806 Eh
Sum of electronic and thermal Enthalpies -1099.183862 Eh
Sum of electronic and thermal Free Energies -1099.245021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7692 6.6950 0.8458 6.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6474 -105.0717 -101.8665 -5.3111 -3.7568 1.5313

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