GENERAL INFO

Title: 000122657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 6 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: -1495.74101065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 5.1248 2.6899 5.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6574 -125.4256 -140.8888 -4.3817 -2.0640 -6.2394

JOB |

Energies

Energy Value Units
SCF Done: -1495.74100883 Eh
Zero-point correction 0.280530 Eh
Thermal correction to Energy 0.304553 Eh
Thermal correction to Enthalpy 0.305497 Eh
Thermal correction to Gibbs Free Energy 0.225440 Eh
Sum of electronic and zero-point Energies -1495.460479 Eh
Sum of electronic and thermal Energies -1495.436456 Eh
Sum of electronic and thermal Enthalpies -1495.435512 Eh
Sum of electronic and thermal Free Energies -1495.515569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 4.8901 3.0739 5.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4648 -124.0359 -140.3847 -2.0562 -0.7977 -3.7068

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