GENERAL INFO

Title: 000228178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O4S
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: -1302.39907386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0198 -4.2172 -1.6250 6.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2795 -119.6379 -116.8406 -19.0663 -7.2003 -14.2899

JOB |

Energies

Energy Value Units
SCF Done: -1302.39905020 Eh
Zero-point correction 0.179006 Eh
Thermal correction to Energy 0.196121 Eh
Thermal correction to Enthalpy 0.197065 Eh
Thermal correction to Gibbs Free Energy 0.131771 Eh
Sum of electronic and zero-point Energies -1302.220045 Eh
Sum of electronic and thermal Energies -1302.202929 Eh
Sum of electronic and thermal Enthalpies -1302.201985 Eh
Sum of electronic and thermal Free Energies -1302.267279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9236 4.3508 -1.5030 6.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5019 -118.7927 -115.8836 -19.1305 7.1005 13.6848

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