GENERAL INFO

Title: 000163564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 O 4 S 2
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: -1760.45903390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7444 -0.7443 -0.8693 5.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6126 -149.6750 -145.3832 -26.3353 4.6864 -5.1884

JOB |

Energies

Energy Value Units
SCF Done: -1760.45900566 Eh
Zero-point correction 0.282088 Eh
Thermal correction to Energy 0.306417 Eh
Thermal correction to Enthalpy 0.307361 Eh
Thermal correction to Gibbs Free Energy 0.224313 Eh
Sum of electronic and zero-point Energies -1760.176918 Eh
Sum of electronic and thermal Energies -1760.152589 Eh
Sum of electronic and thermal Enthalpies -1760.151645 Eh
Sum of electronic and thermal Free Energies -1760.234693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7452 0.7276 -0.8752 5.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5691 -149.4072 -144.0630 -24.8114 -8.1960 4.9540

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