GENERAL INFO

Title: 000202618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 6 O 9 S 3
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: -2433.45185405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4380 7.5891 3.9436 8.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1280 -176.1575 -167.3453 -2.6225 5.1707 -27.2870

JOB |

Energies

Energy Value Units
SCF Done: -2433.45177747 Eh
Zero-point correction 0.227193 Eh
Thermal correction to Energy 0.255297 Eh
Thermal correction to Enthalpy 0.256241 Eh
Thermal correction to Gibbs Free Energy 0.165879 Eh
Sum of electronic and zero-point Energies -2433.224584 Eh
Sum of electronic and thermal Energies -2433.196481 Eh
Sum of electronic and thermal Enthalpies -2433.195537 Eh
Sum of electronic and thermal Free Energies -2433.285898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9274 -7.8842 -2.8923 8.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4149 -178.0591 -159.5751 -0.5714 -4.4738 -23.7628

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