GENERAL INFO

Title: 000210824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3OS
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: -1101.64030988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9929 5.2113 -0.7894 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4102 -103.9287 -102.4839 11.4751 -6.2495 -0.9305

JOB |

Energies

Energy Value Units
SCF Done: -1101.64032018 Eh
Zero-point correction 0.231464 Eh
Thermal correction to Energy 0.248085 Eh
Thermal correction to Enthalpy 0.249029 Eh
Thermal correction to Gibbs Free Energy 0.184013 Eh
Sum of electronic and zero-point Energies -1101.408856 Eh
Sum of electronic and thermal Energies -1101.392236 Eh
Sum of electronic and thermal Enthalpies -1101.391291 Eh
Sum of electronic and thermal Free Energies -1101.456307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9324 -5.1480 -1.1814 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8669 -103.6522 -103.5686 -11.8388 1.5113 -1.2438

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