GENERAL INFO

Title: 000190732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114149
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: -1138.70436216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5030 -3.1742 -0.7213 6.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3192 -93.2511 -110.3289 14.6171 2.4646 1.7888

JOB |

Energies

Energy Value Units
SCF Done: -1138.70436080 Eh
Zero-point correction 0.229200 Eh
Thermal correction to Energy 0.246363 Eh
Thermal correction to Enthalpy 0.247307 Eh
Thermal correction to Gibbs Free Energy 0.183241 Eh
Sum of electronic and zero-point Energies -1138.475160 Eh
Sum of electronic and thermal Energies -1138.457998 Eh
Sum of electronic and thermal Enthalpies -1138.457054 Eh
Sum of electronic and thermal Free Energies -1138.521120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6499 -2.9925 0.0189 6.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2895 -94.2211 -110.5925 -14.7230 0.1362 0.0373

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