GENERAL INFO

Title: 000259446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O4S2
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: -1596.07700377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 0.0625 3.7025 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6076 -125.3513 -111.6639 18.2882 -0.4069 0.1173

JOB |

Energies

Energy Value Units
SCF Done: -1596.07700060 Eh
Zero-point correction 0.258860 Eh
Thermal correction to Energy 0.281057 Eh
Thermal correction to Enthalpy 0.282001 Eh
Thermal correction to Gibbs Free Energy 0.199529 Eh
Sum of electronic and zero-point Energies -1595.818141 Eh
Sum of electronic and thermal Energies -1595.795944 Eh
Sum of electronic and thermal Enthalpies -1595.795000 Eh
Sum of electronic and thermal Free Energies -1595.877472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 3.7027 0.0538 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3547 -110.4584 -125.6053 0.3148 -18.5581 0.0883

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