GENERAL INFO

Title: 000254648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O5S
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: -1092.68321500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5259 -6.5355 0.1430 7.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8667 -77.7823 -85.9722 13.4367 2.2113 2.1283

JOB |

Energies

Energy Value Units
SCF Done: -1092.68315191 Eh
Zero-point correction 0.108129 Eh
Thermal correction to Energy 0.121143 Eh
Thermal correction to Enthalpy 0.122087 Eh
Thermal correction to Gibbs Free Energy 0.067803 Eh
Sum of electronic and zero-point Energies -1092.575023 Eh
Sum of electronic and thermal Energies -1092.562009 Eh
Sum of electronic and thermal Enthalpies -1092.561065 Eh
Sum of electronic and thermal Free Energies -1092.615349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8731 6.7272 -0.5946 7.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8903 -73.2540 -86.3879 -10.3218 -2.0863 1.6155

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