GENERAL INFO

Title: 000262746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O6S2
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: -1797.85625490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7558 -1.2255 -3.4534 4.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4864 -130.1303 -147.5865 -12.0661 9.4025 -5.9841

JOB |

Energies

Energy Value Units
SCF Done: -1797.85625543 Eh
Zero-point correction 0.215641 Eh
Thermal correction to Energy 0.237861 Eh
Thermal correction to Enthalpy 0.238805 Eh
Thermal correction to Gibbs Free Energy 0.160090 Eh
Sum of electronic and zero-point Energies -1797.640615 Eh
Sum of electronic and thermal Energies -1797.618395 Eh
Sum of electronic and thermal Enthalpies -1797.617451 Eh
Sum of electronic and thermal Free Energies -1797.696166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3111 -2.6910 -1.6790 4.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1613 -144.9685 -132.7464 -14.2449 6.1239 -10.2987

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