GENERAL INFO

Title: 000097199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 4 S 1
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: -1328.21801088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4570 0.7980 0.9410 3.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2239 -130.0138 -131.4827 13.9853 5.1437 -9.4582

JOB |

Energies

Energy Value Units
SCF Done: -1328.21801085 Eh
Zero-point correction 0.265776 Eh
Thermal correction to Energy 0.285365 Eh
Thermal correction to Enthalpy 0.286309 Eh
Thermal correction to Gibbs Free Energy 0.215588 Eh
Sum of electronic and zero-point Energies -1327.952234 Eh
Sum of electronic and thermal Energies -1327.932646 Eh
Sum of electronic and thermal Enthalpies -1327.931702 Eh
Sum of electronic and thermal Free Energies -1328.002423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4877 -0.6323 0.9529 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7542 -131.3938 -131.4039 12.5933 -4.6986 9.6245

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