GENERAL INFO

Title: 000273250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4OS
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: -1117.64074998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6388 -0.5254 -0.1121 6.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1115 -93.0319 -101.5013 0.3111 0.5207 0.2365

JOB |

Energies

Energy Value Units
SCF Done: -1117.64075986 Eh
Zero-point correction 0.218689 Eh
Thermal correction to Energy 0.234338 Eh
Thermal correction to Enthalpy 0.235283 Eh
Thermal correction to Gibbs Free Energy 0.171253 Eh
Sum of electronic and zero-point Energies -1117.422071 Eh
Sum of electronic and thermal Energies -1117.406421 Eh
Sum of electronic and thermal Enthalpies -1117.405477 Eh
Sum of electronic and thermal Free Energies -1117.469507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6464 0.4313 0.0246 6.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4930 -93.0749 -101.4922 -0.0178 -0.0106 0.2603

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