GENERAL INFO

Title: 000224794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O4S
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: -1381.00032979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0224 -3.9220 -4.5691 8.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9033 -134.1453 -130.7669 -4.0138 22.0080 2.4108

JOB |

Energies

Energy Value Units
SCF Done: -1381.00033533 Eh
Zero-point correction 0.233615 Eh
Thermal correction to Energy 0.253659 Eh
Thermal correction to Enthalpy 0.254603 Eh
Thermal correction to Gibbs Free Energy 0.181456 Eh
Sum of electronic and zero-point Energies -1380.766721 Eh
Sum of electronic and thermal Energies -1380.746676 Eh
Sum of electronic and thermal Enthalpies -1380.745732 Eh
Sum of electronic and thermal Free Energies -1380.818879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1228 3.8514 -4.4951 8.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9318 -133.1874 -130.9159 -3.8562 -21.9921 -2.5256

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