GENERAL INFO

Title: 000224562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2S
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: -1099.39471566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1330 3.5370 -1.1851 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9683 -97.3796 -103.6303 13.6855 -3.3571 3.0283

JOB |

Energies

Energy Value Units
SCF Done: -1099.39473954 Eh
Zero-point correction 0.199298 Eh
Thermal correction to Energy 0.215345 Eh
Thermal correction to Enthalpy 0.216289 Eh
Thermal correction to Gibbs Free Energy 0.155316 Eh
Sum of electronic and zero-point Energies -1099.195442 Eh
Sum of electronic and thermal Energies -1099.179395 Eh
Sum of electronic and thermal Enthalpies -1099.178450 Eh
Sum of electronic and thermal Free Energies -1099.239424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2056 3.6712 0.6412 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5009 -100.0239 -102.5875 -12.8124 -0.9885 -3.9439

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