GENERAL INFO

Title: 000296397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6O2S
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: -1302.16105711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1347 0.4939 5.8805 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7230 -123.1566 -124.7495 -20.4443 -21.9950 0.2402

JOB |

Energies

Energy Value Units
SCF Done: -1302.16102814 Eh
Zero-point correction 0.234738 Eh
Thermal correction to Energy 0.253129 Eh
Thermal correction to Enthalpy 0.254073 Eh
Thermal correction to Gibbs Free Energy 0.184820 Eh
Sum of electronic and zero-point Energies -1301.926290 Eh
Sum of electronic and thermal Energies -1301.907899 Eh
Sum of electronic and thermal Enthalpies -1301.906955 Eh
Sum of electronic and thermal Free Energies -1301.976208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2553 0.1365 -5.8751 6.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7788 -121.7909 -124.4911 18.7297 -24.5681 -1.2205

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