GENERAL INFO

Title: 000068792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1251.78728168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0668 -3.7069 0.5618 4.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2604 -111.7838 -118.3992 4.6261 13.7343 0.7861

JOB |

Energies

Energy Value Units
SCF Done: -1251.78721181 Eh
Zero-point correction 0.237003 Eh
Thermal correction to Energy 0.255910 Eh
Thermal correction to Enthalpy 0.256854 Eh
Thermal correction to Gibbs Free Energy 0.184564 Eh
Sum of electronic and zero-point Energies -1251.550209 Eh
Sum of electronic and thermal Energies -1251.531302 Eh
Sum of electronic and thermal Enthalpies -1251.530358 Eh
Sum of electronic and thermal Free Energies -1251.602648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2052 3.3480 1.4065 4.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0461 -112.0836 -118.5366 7.5205 -11.7702 0.0480

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