GENERAL INFO

Title: 000133315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 O 4 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: -1740.87258193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1991 2.1597 5.6540 6.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4993 -154.1819 -136.6976 10.4178 -6.4647 2.3669

JOB |

Energies

Energy Value Units
SCF Done: -1740.87257303 Eh
Zero-point correction 0.228444 Eh
Thermal correction to Energy 0.250368 Eh
Thermal correction to Enthalpy 0.251312 Eh
Thermal correction to Gibbs Free Energy 0.173720 Eh
Sum of electronic and zero-point Energies -1740.644129 Eh
Sum of electronic and thermal Energies -1740.622205 Eh
Sum of electronic and thermal Enthalpies -1740.621261 Eh
Sum of electronic and thermal Free Energies -1740.698853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9229 0.0595 -6.1903 6.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2242 -153.8754 -138.6080 -10.5250 5.3065 -5.4573

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