GENERAL INFO

Title: 000219987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O4S
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: -1121.72019052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -3.6530 -0.0013 3.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4835 -107.0219 -95.6053 0.0012 -7.0250 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1121.72024413 Eh
Zero-point correction 0.249391 Eh
Thermal correction to Energy 0.264905 Eh
Thermal correction to Enthalpy 0.265849 Eh
Thermal correction to Gibbs Free Energy 0.205925 Eh
Sum of electronic and zero-point Energies -1121.470854 Eh
Sum of electronic and thermal Energies -1121.455340 Eh
Sum of electronic and thermal Enthalpies -1121.454395 Eh
Sum of electronic and thermal Free Energies -1121.514319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.6531 0.0001 3.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8241 -106.4417 -95.2637 -0.0011 -6.8225 0.0003

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