GENERAL INFO

Title: 000296455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O6S2
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: -1666.20344801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3264 -2.8130 -0.2152 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6572 -125.3397 -124.4479 3.1796 0.9260 -18.9444

JOB |

Energies

Energy Value Units
SCF Done: -1666.20340693 Eh
Zero-point correction 0.182446 Eh
Thermal correction to Energy 0.202607 Eh
Thermal correction to Enthalpy 0.203551 Eh
Thermal correction to Gibbs Free Energy 0.133473 Eh
Sum of electronic and zero-point Energies -1666.020961 Eh
Sum of electronic and thermal Energies -1666.000800 Eh
Sum of electronic and thermal Enthalpies -1665.999856 Eh
Sum of electronic and thermal Free Energies -1666.069934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3436 2.5618 -2.6399 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0478 -140.3541 -107.6198 -12.7901 3.5557 4.9685

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