GENERAL INFO

Title: 000253868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O4S
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: -1227.60088359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1632 -2.2944 3.9933 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6855 -115.8187 -104.6604 -8.1996 17.9838 -2.0264

JOB |

Energies

Energy Value Units
SCF Done: -1227.60084696 Eh
Zero-point correction 0.190283 Eh
Thermal correction to Energy 0.207686 Eh
Thermal correction to Enthalpy 0.208630 Eh
Thermal correction to Gibbs Free Energy 0.144525 Eh
Sum of electronic and zero-point Energies -1227.410564 Eh
Sum of electronic and thermal Energies -1227.393161 Eh
Sum of electronic and thermal Enthalpies -1227.392217 Eh
Sum of electronic and thermal Free Energies -1227.456322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 2.7123 3.7221 4.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5464 -114.1335 -106.1203 -9.3300 -16.1429 3.7719

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