GENERAL INFO

Title: 000254849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4S
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: -1304.80143172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7206 0.8469 2.2197 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7834 -126.8479 -118.3293 -8.6289 19.0743 8.4014

JOB |

Energies

Energy Value Units
SCF Done: -1304.80137888 Eh
Zero-point correction 0.221894 Eh
Thermal correction to Energy 0.241341 Eh
Thermal correction to Enthalpy 0.242285 Eh
Thermal correction to Gibbs Free Energy 0.172319 Eh
Sum of electronic and zero-point Energies -1304.579485 Eh
Sum of electronic and thermal Energies -1304.560038 Eh
Sum of electronic and thermal Enthalpies -1304.559094 Eh
Sum of electronic and thermal Free Energies -1304.629060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7385 0.7111 2.2458 3.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4875 -127.9006 -118.3183 -8.5630 18.0714 8.8154

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