GENERAL INFO

Title: 000217030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O3S
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: -1176.79775106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5937 2.0535 -0.6211 7.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1671 -106.7447 -108.4548 -0.1233 -4.9800 1.9990

JOB |

Energies

Energy Value Units
SCF Done: -1176.79768701 Eh
Zero-point correction 0.248296 Eh
Thermal correction to Energy 0.265735 Eh
Thermal correction to Enthalpy 0.266679 Eh
Thermal correction to Gibbs Free Energy 0.199779 Eh
Sum of electronic and zero-point Energies -1176.549391 Eh
Sum of electronic and thermal Energies -1176.531952 Eh
Sum of electronic and thermal Enthalpies -1176.531008 Eh
Sum of electronic and thermal Free Energies -1176.597908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5485 1.7253 1.5213 7.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8717 -105.9791 -110.2303 2.0097 -6.1988 -1.4611

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