GENERAL INFO

Title: 000266937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4S
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: -1328.22082231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 -2.6543 -2.4455 3.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0072 -122.0612 -119.5829 11.6389 2.3067 -1.0127

JOB |

Energies

Energy Value Units
SCF Done: -1328.22081122 Eh
Zero-point correction 0.266118 Eh
Thermal correction to Energy 0.285391 Eh
Thermal correction to Enthalpy 0.286335 Eh
Thermal correction to Gibbs Free Energy 0.217040 Eh
Sum of electronic and zero-point Energies -1327.954693 Eh
Sum of electronic and thermal Energies -1327.935420 Eh
Sum of electronic and thermal Enthalpies -1327.934476 Eh
Sum of electronic and thermal Free Energies -1328.003771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7167 -1.4171 3.2775 3.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0962 -119.7775 -120.7022 -9.0673 6.8201 1.1736

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