GENERAL INFO

Title: 000005336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1137.34741000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6425 -6.5294 0.9213 7.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1776 -114.4636 -101.0727 6.8120 10.0257 10.1997

JOB |

Energies

Energy Value Units
SCF Done: -1137.34734157 Eh
Zero-point correction 0.205476 Eh
Thermal correction to Energy 0.221430 Eh
Thermal correction to Enthalpy 0.222374 Eh
Thermal correction to Gibbs Free Energy 0.160750 Eh
Sum of electronic and zero-point Energies -1137.141865 Eh
Sum of electronic and thermal Energies -1137.125912 Eh
Sum of electronic and thermal Enthalpies -1137.124967 Eh
Sum of electronic and thermal Free Energies -1137.186592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1753 -5.8964 -3.3110 7.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1395 -106.6266 -110.4049 -10.8251 0.8652 -10.9254

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