GENERAL INFO

Title: 000281714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O3S
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: -1229.92498437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4701 5.9819 -2.5081 6.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0010 -118.3272 -115.2262 12.0198 2.3788 2.7789

JOB |

Energies

Energy Value Units
SCF Done: -1229.92499924 Eh
Zero-point correction 0.221058 Eh
Thermal correction to Energy 0.239369 Eh
Thermal correction to Enthalpy 0.240313 Eh
Thermal correction to Gibbs Free Energy 0.171818 Eh
Sum of electronic and zero-point Energies -1229.703941 Eh
Sum of electronic and thermal Energies -1229.685630 Eh
Sum of electronic and thermal Enthalpies -1229.684686 Eh
Sum of electronic and thermal Free Energies -1229.753181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5861 5.6845 2.2873 6.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7173 -124.4333 -115.3704 -7.1445 3.4853 -3.3556

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