GENERAL INFO

Title: 000247616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O4S
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: -1398.41345447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9540 0.0025 1.8216 2.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5988 -125.2598 -130.7297 4.9214 11.8572 1.9242

JOB |

Energies

Energy Value Units
SCF Done: -1398.41345917 Eh
Zero-point correction 0.246725 Eh
Thermal correction to Energy 0.268160 Eh
Thermal correction to Enthalpy 0.269104 Eh
Thermal correction to Gibbs Free Energy 0.193488 Eh
Sum of electronic and zero-point Energies -1398.166734 Eh
Sum of electronic and thermal Energies -1398.145299 Eh
Sum of electronic and thermal Enthalpies -1398.144355 Eh
Sum of electronic and thermal Free Energies -1398.219971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8771 -0.1080 1.8567 2.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6674 -125.3317 -130.0598 6.2039 -10.5131 -1.5551

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