GENERAL INFO

Title: 000268885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O4S
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: -1000.54009465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6136 3.2298 0.0060 3.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2163 -67.4184 -76.1806 21.7167 0.0152 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1000.54010542 Eh
Zero-point correction 0.097184 Eh
Thermal correction to Energy 0.108105 Eh
Thermal correction to Enthalpy 0.109049 Eh
Thermal correction to Gibbs Free Energy 0.059985 Eh
Sum of electronic and zero-point Energies -1000.442921 Eh
Sum of electronic and thermal Energies -1000.432000 Eh
Sum of electronic and thermal Enthalpies -1000.431056 Eh
Sum of electronic and thermal Free Energies -1000.480120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5405 3.2429 0.0060 3.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2991 -69.4414 -76.1808 22.4253 0.0155 -0.0021

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