GENERAL INFO

Title: 000093607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 3 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: -1252.99698927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9952 2.1898 -0.2422 6.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8738 -114.9581 -126.9098 -3.2150 20.4485 2.9792

JOB |

Energies

Energy Value Units
SCF Done: -1252.99689100 Eh
Zero-point correction 0.263047 Eh
Thermal correction to Energy 0.280427 Eh
Thermal correction to Enthalpy 0.281371 Eh
Thermal correction to Gibbs Free Energy 0.215507 Eh
Sum of electronic and zero-point Energies -1252.733844 Eh
Sum of electronic and thermal Energies -1252.716464 Eh
Sum of electronic and thermal Enthalpies -1252.715520 Eh
Sum of electronic and thermal Free Energies -1252.781384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0666 -0.7362 -1.8583 6.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5770 -125.9717 -114.8323 19.6930 1.1714 -2.6043

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