GENERAL INFO

Title: 000190740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1138.70543472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0036 2.9141 -0.3606 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6790 -104.8007 -110.3763 16.6602 -1.5378 -1.0523

JOB |

Energies

Energy Value Units
SCF Done: -1138.70540994 Eh
Zero-point correction 0.229215 Eh
Thermal correction to Energy 0.246481 Eh
Thermal correction to Enthalpy 0.247425 Eh
Thermal correction to Gibbs Free Energy 0.183043 Eh
Sum of electronic and zero-point Energies -1138.476195 Eh
Sum of electronic and thermal Energies -1138.458929 Eh
Sum of electronic and thermal Enthalpies -1138.457985 Eh
Sum of electronic and thermal Free Energies -1138.522367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0417 -2.9225 0.0444 3.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3236 -105.6806 -110.5730 16.1870 -0.1533 0.0181

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