GENERAL INFO

Title: 000259823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4S
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: -1304.99376113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8065 5.5974 -0.2743 9.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4967 -117.6713 -112.7675 -15.5369 25.1565 6.2305

JOB |

Energies

Energy Value Units
SCF Done: -1304.99373534 Eh
Zero-point correction 0.226807 Eh
Thermal correction to Energy 0.244522 Eh
Thermal correction to Enthalpy 0.245466 Eh
Thermal correction to Gibbs Free Energy 0.179491 Eh
Sum of electronic and zero-point Energies -1304.766928 Eh
Sum of electronic and thermal Energies -1304.749214 Eh
Sum of electronic and thermal Enthalpies -1304.748269 Eh
Sum of electronic and thermal Free Energies -1304.814244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5850 5.8996 0.1107 9.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6119 -118.8824 -109.8205 -19.6737 21.2853 6.4567

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