GENERAL INFO

Title: 000208383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1214.00721695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3564 -4.8212 3.0844 6.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5673 -102.7371 -106.5489 -7.2043 7.9527 -2.0245

JOB |

Energies

Energy Value Units
SCF Done: -1214.00719251 Eh
Zero-point correction 0.236940 Eh
Thermal correction to Energy 0.255989 Eh
Thermal correction to Enthalpy 0.256933 Eh
Thermal correction to Gibbs Free Energy 0.185212 Eh
Sum of electronic and zero-point Energies -1213.770252 Eh
Sum of electronic and thermal Energies -1213.751204 Eh
Sum of electronic and thermal Enthalpies -1213.750260 Eh
Sum of electronic and thermal Free Energies -1213.821980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3944 5.0460 0.3865 6.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2629 -102.7451 -107.2785 -14.0274 -4.2395 -0.3301

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