GENERAL INFO

Title: 000261597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3S
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: -1285.17399010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5819 -3.3947 0.2737 4.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4061 -122.9812 -117.7364 7.1553 7.7802 -7.2875

JOB |

Energies

Energy Value Units
SCF Done: -1285.17394074 Eh
Zero-point correction 0.241381 Eh
Thermal correction to Energy 0.258270 Eh
Thermal correction to Enthalpy 0.259215 Eh
Thermal correction to Gibbs Free Energy 0.196786 Eh
Sum of electronic and zero-point Energies -1284.932560 Eh
Sum of electronic and thermal Energies -1284.915670 Eh
Sum of electronic and thermal Enthalpies -1284.914726 Eh
Sum of electronic and thermal Free Energies -1284.977155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3103 -3.6681 0.1249 4.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1141 -122.2228 -119.4750 -4.4322 8.7577 8.6323

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