GENERAL INFO

Title: 000056983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 6 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: -1800.23972970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3144 2.5941 1.5423 3.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7106 -149.2478 -136.9164 -0.6557 -4.1098 -2.6644

JOB |

Energies

Energy Value Units
SCF Done: -1800.23968647 Eh
Zero-point correction 0.257049 Eh
Thermal correction to Energy 0.280411 Eh
Thermal correction to Enthalpy 0.281355 Eh
Thermal correction to Gibbs Free Energy 0.198964 Eh
Sum of electronic and zero-point Energies -1799.982637 Eh
Sum of electronic and thermal Energies -1799.959275 Eh
Sum of electronic and thermal Enthalpies -1799.958331 Eh
Sum of electronic and thermal Free Energies -1800.040722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 1.9284 2.4442 3.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7282 -144.0399 -140.0054 2.6986 -3.0418 -5.2855

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