GENERAL INFO

Title: 000208382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1213.62936697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6803 -3.7904 1.2387 8.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6116 -112.4673 -114.3261 3.7806 -1.8244 5.3503

JOB |

Energies

Energy Value Units
SCF Done: -1213.62932850 Eh
Zero-point correction 0.227351 Eh
Thermal correction to Energy 0.246639 Eh
Thermal correction to Enthalpy 0.247583 Eh
Thermal correction to Gibbs Free Energy 0.175433 Eh
Sum of electronic and zero-point Energies -1213.401978 Eh
Sum of electronic and thermal Energies -1213.382690 Eh
Sum of electronic and thermal Enthalpies -1213.381745 Eh
Sum of electronic and thermal Free Energies -1213.453896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4216 0.4358 1.9418 8.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9059 -109.0245 -120.2216 4.3515 5.6039 -0.5774

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