GENERAL INFO

Title: 000257121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3S
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: -1175.82159111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5070 -0.8571 0.4435 4.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3085 -105.7407 -114.9729 -5.4710 -4.6309 3.2157

JOB |

Energies

Energy Value Units
SCF Done: -1175.82160146 Eh
Zero-point correction 0.227287 Eh
Thermal correction to Energy 0.245372 Eh
Thermal correction to Enthalpy 0.246317 Eh
Thermal correction to Gibbs Free Energy 0.178348 Eh
Sum of electronic and zero-point Energies -1175.594314 Eh
Sum of electronic and thermal Energies -1175.576229 Eh
Sum of electronic and thermal Enthalpies -1175.575285 Eh
Sum of electronic and thermal Free Energies -1175.643254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4641 0.5799 0.9890 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4838 -106.0770 -116.8443 -8.2907 7.8181 -1.4598

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