GENERAL INFO

Title: 000253305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O4S2
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: -1480.67396116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0151 1.1687 -1.8906 2.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0184 -109.4350 -99.8772 -7.8645 -0.3547 3.2734

JOB |

Energies

Energy Value Units
SCF Done: -1480.67397128 Eh
Zero-point correction 0.220836 Eh
Thermal correction to Energy 0.239411 Eh
Thermal correction to Enthalpy 0.240355 Eh
Thermal correction to Gibbs Free Energy 0.171359 Eh
Sum of electronic and zero-point Energies -1480.453135 Eh
Sum of electronic and thermal Energies -1480.434560 Eh
Sum of electronic and thermal Enthalpies -1480.433616 Eh
Sum of electronic and thermal Free Energies -1480.502612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1666 1.9135 -0.9726 2.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9483 -99.5125 -108.4061 1.8137 -7.3376 2.8534

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