GENERAL INFO

Title: 000267911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O4S
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: -1055.90071894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6041 3.9327 -0.0289 4.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2476 -90.0408 -80.2126 13.4131 -0.1911 0.3931

JOB |

Energies

Energy Value Units
SCF Done: -1055.90071924 Eh
Zero-point correction 0.114172 Eh
Thermal correction to Energy 0.126528 Eh
Thermal correction to Enthalpy 0.127472 Eh
Thermal correction to Gibbs Free Energy 0.073329 Eh
Sum of electronic and zero-point Energies -1055.786548 Eh
Sum of electronic and thermal Energies -1055.774192 Eh
Sum of electronic and thermal Enthalpies -1055.773247 Eh
Sum of electronic and thermal Free Energies -1055.827390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6184 -3.9269 0.0012 4.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6915 -89.5924 -80.2039 -12.8466 0.0024 0.0048

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