GENERAL INFO

Title: 000268127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O4S
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: -1341.65111464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7902 5.3921 2.5040 8.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1809 -111.0093 -114.5099 38.4597 -6.1027 -14.0935

JOB |

Energies

Energy Value Units
SCF Done: -1341.65109320 Eh
Zero-point correction 0.206773 Eh
Thermal correction to Energy 0.225344 Eh
Thermal correction to Enthalpy 0.226288 Eh
Thermal correction to Gibbs Free Energy 0.158188 Eh
Sum of electronic and zero-point Energies -1341.444320 Eh
Sum of electronic and thermal Energies -1341.425749 Eh
Sum of electronic and thermal Enthalpies -1341.424805 Eh
Sum of electronic and thermal Free Energies -1341.492905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2357 3.1865 -4.4536 8.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2675 -115.7188 -123.2893 -43.7458 4.7458 8.9041

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