GENERAL INFO

Title: 000206607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4O4S2
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: -1706.61032773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9326 -1.4331 -4.0013 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6693 -138.9340 -125.6038 0.1046 -14.8326 -14.2326

JOB |

Energies

Energy Value Units
SCF Done: -1706.61004153 Eh
Zero-point correction 0.292426 Eh
Thermal correction to Energy 0.315670 Eh
Thermal correction to Enthalpy 0.316614 Eh
Thermal correction to Gibbs Free Energy 0.238124 Eh
Sum of electronic and zero-point Energies -1706.317616 Eh
Sum of electronic and thermal Energies -1706.294372 Eh
Sum of electronic and thermal Enthalpies -1706.293427 Eh
Sum of electronic and thermal Free Energies -1706.371917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7924 0.3847 -3.9467 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8137 -126.5732 -144.3320 5.6724 -7.6594 -9.8243

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