GENERAL INFO

Title: 000281309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O3S
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: -1212.65536195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8494 -2.5182 -1.6775 4.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6857 -119.0768 -104.7802 2.3627 -11.0652 -1.0736

JOB |

Energies

Energy Value Units
SCF Done: -1212.65537086 Eh
Zero-point correction 0.211774 Eh
Thermal correction to Energy 0.228618 Eh
Thermal correction to Enthalpy 0.229562 Eh
Thermal correction to Gibbs Free Energy 0.164223 Eh
Sum of electronic and zero-point Energies -1212.443597 Eh
Sum of electronic and thermal Energies -1212.426753 Eh
Sum of electronic and thermal Enthalpies -1212.425809 Eh
Sum of electronic and thermal Free Energies -1212.491148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8725 -2.5205 -1.6197 4.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0882 -118.7886 -105.1867 2.0686 -11.1205 -0.9945

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