GENERAL INFO

Title: 000249325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4S2
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: -1517.18020548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5931 -5.3147 3.5944 6.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0120 -112.2021 -111.1091 0.7211 -4.3705 1.1694

JOB |

Energies

Energy Value Units
SCF Done: -1517.18021435 Eh
Zero-point correction 0.198784 Eh
Thermal correction to Energy 0.217557 Eh
Thermal correction to Enthalpy 0.218501 Eh
Thermal correction to Gibbs Free Energy 0.149608 Eh
Sum of electronic and zero-point Energies -1516.981430 Eh
Sum of electronic and thermal Energies -1516.962657 Eh
Sum of electronic and thermal Enthalpies -1516.961713 Eh
Sum of electronic and thermal Free Energies -1517.030607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3439 -2.8376 5.6268 6.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9161 -112.0819 -112.7441 -1.9739 -3.3385 1.8304

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