GENERAL INFO

Title: 000285489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O3S2
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: -1366.09665459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2370 -2.9621 -0.8452 6.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9168 -87.9452 -97.8872 -1.9509 6.5782 1.5592

JOB |

Energies

Energy Value Units
SCF Done: -1366.09654270 Eh
Zero-point correction 0.186924 Eh
Thermal correction to Energy 0.202549 Eh
Thermal correction to Enthalpy 0.203493 Eh
Thermal correction to Gibbs Free Energy 0.141983 Eh
Sum of electronic and zero-point Energies -1365.909618 Eh
Sum of electronic and thermal Energies -1365.893993 Eh
Sum of electronic and thermal Enthalpies -1365.893049 Eh
Sum of electronic and thermal Free Energies -1365.954559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0472 2.5063 -2.3515 6.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6735 -91.0185 -93.7236 -5.1426 -3.8504 -5.2852

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