GENERAL INFO

Title: 000223613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N4O4S2
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: -1631.30139177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.0849 0.0001 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2071 -126.1897 -131.2018 -0.0009 29.0168 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1631.30139651 Eh
Zero-point correction 0.297976 Eh
Thermal correction to Energy 0.320766 Eh
Thermal correction to Enthalpy 0.321711 Eh
Thermal correction to Gibbs Free Energy 0.245879 Eh
Sum of electronic and zero-point Energies -1631.003420 Eh
Sum of electronic and thermal Energies -1630.980630 Eh
Sum of electronic and thermal Enthalpies -1630.979686 Eh
Sum of electronic and thermal Free Energies -1631.055518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0849 0.0001 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4949 -126.8063 -130.9140 -0.0003 -29.0697 0.0000

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