GENERAL INFO

Title: 000297259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O5S
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: -1248.60280196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2846 5.1296 2.2222 6.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2419 -98.4346 -116.9255 6.1323 -18.0040 7.7784

JOB |

Energies

Energy Value Units
SCF Done: -1248.60276670 Eh
Zero-point correction 0.198036 Eh
Thermal correction to Energy 0.216328 Eh
Thermal correction to Enthalpy 0.217272 Eh
Thermal correction to Gibbs Free Energy 0.148142 Eh
Sum of electronic and zero-point Energies -1248.404731 Eh
Sum of electronic and thermal Energies -1248.386439 Eh
Sum of electronic and thermal Enthalpies -1248.385495 Eh
Sum of electronic and thermal Free Energies -1248.454625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7012 5.2949 -0.5520 6.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9046 -95.4501 -114.3687 3.6949 -17.5447 2.9177

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