GENERAL INFO

Title: 000104858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 7 S 1
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: -1532.85090479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0855 -2.2455 -1.6892 3.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0459 -140.5096 -134.5410 8.5499 -16.9242 -0.2494

JOB |

Energies

Energy Value Units
SCF Done: -1532.85085789 Eh
Zero-point correction 0.279315 Eh
Thermal correction to Energy 0.304624 Eh
Thermal correction to Enthalpy 0.305568 Eh
Thermal correction to Gibbs Free Energy 0.217007 Eh
Sum of electronic and zero-point Energies -1532.571543 Eh
Sum of electronic and thermal Energies -1532.546234 Eh
Sum of electronic and thermal Enthalpies -1532.545290 Eh
Sum of electronic and thermal Free Energies -1532.633851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9763 -1.6806 2.3477 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6729 -141.9111 -135.6866 -13.9657 -12.8549 0.8244

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