GENERAL INFO

Title: 000295743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186812
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: -1177.01412858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4147 1.6777 -2.1876 4.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3553 -112.8325 -110.6764 -4.7585 3.9338 -2.0521

JOB |

Energies

Energy Value Units
SCF Done: -1177.01410823 Eh
Zero-point correction 0.249898 Eh
Thermal correction to Energy 0.267857 Eh
Thermal correction to Enthalpy 0.268801 Eh
Thermal correction to Gibbs Free Energy 0.202597 Eh
Sum of electronic and zero-point Energies -1176.764210 Eh
Sum of electronic and thermal Energies -1176.746251 Eh
Sum of electronic and thermal Enthalpies -1176.745307 Eh
Sum of electronic and thermal Free Energies -1176.811511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5677 2.0738 -1.4946 4.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1078 -112.6416 -109.6193 -2.6400 6.3485 -2.5372

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