GENERAL INFO

Title: 000229178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141785
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: -1327.94705779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5183 -3.0165 -2.2438 6.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7667 -123.5751 -127.4478 -12.7807 -14.1306 -10.1916

JOB |

Energies

Energy Value Units
SCF Done: -1327.94699203 Eh
Zero-point correction 0.256210 Eh
Thermal correction to Energy 0.278422 Eh
Thermal correction to Enthalpy 0.279366 Eh
Thermal correction to Gibbs Free Energy 0.200214 Eh
Sum of electronic and zero-point Energies -1327.690782 Eh
Sum of electronic and thermal Energies -1327.668570 Eh
Sum of electronic and thermal Enthalpies -1327.667626 Eh
Sum of electronic and thermal Free Energies -1327.746778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0670 0.9553 2.6206 6.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4333 -129.0969 -130.1868 14.1559 12.0031 -13.7410

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