GENERAL INFO

Title: 000229730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O4S
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: -1265.83742206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5163 1.9205 -0.0033 4.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9530 -117.6527 -110.2085 -13.0093 -0.1865 -0.2666

JOB |

Energies

Energy Value Units
SCF Done: -1265.83742228 Eh
Zero-point correction 0.198301 Eh
Thermal correction to Energy 0.216162 Eh
Thermal correction to Enthalpy 0.217106 Eh
Thermal correction to Gibbs Free Energy 0.149860 Eh
Sum of electronic and zero-point Energies -1265.639122 Eh
Sum of electronic and thermal Energies -1265.621260 Eh
Sum of electronic and thermal Enthalpies -1265.620316 Eh
Sum of electronic and thermal Free Energies -1265.687563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5031 1.9446 0.0039 4.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6465 -117.2811 -110.2025 -12.8000 -0.0354 -0.0056

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