GENERAL INFO

Title: 000056981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1760.98912181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1350 -1.7171 -1.1119 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5108 -133.9779 -151.2596 6.0327 -18.0405 5.7976

JOB |

Energies

Energy Value Units
SCF Done: -1760.98911632 Eh
Zero-point correction 0.228931 Eh
Thermal correction to Energy 0.251765 Eh
Thermal correction to Enthalpy 0.252709 Eh
Thermal correction to Gibbs Free Energy 0.172449 Eh
Sum of electronic and zero-point Energies -1760.760185 Eh
Sum of electronic and thermal Energies -1760.737352 Eh
Sum of electronic and thermal Enthalpies -1760.736407 Eh
Sum of electronic and thermal Free Energies -1760.816668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 2.0372 -0.2080 2.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9079 -134.0240 -145.1164 8.2772 22.6877 -5.7106

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