GENERAL INFO

Title: 000247688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2S
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: -1061.39904205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6205 1.0374 -0.2784 2.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1631 -98.6638 -98.4348 -4.2108 1.6748 0.3403

JOB |

Energies

Energy Value Units
SCF Done: -1061.39904281 Eh
Zero-point correction 0.195006 Eh
Thermal correction to Energy 0.209523 Eh
Thermal correction to Enthalpy 0.210467 Eh
Thermal correction to Gibbs Free Energy 0.150901 Eh
Sum of electronic and zero-point Energies -1061.204037 Eh
Sum of electronic and thermal Energies -1061.189520 Eh
Sum of electronic and thermal Enthalpies -1061.188576 Eh
Sum of electronic and thermal Free Energies -1061.248142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 1.1667 0.0897 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5553 -98.2040 -98.1898 4.4346 0.9297 0.1767

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