GENERAL INFO

Title: 000190741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114136
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: -1213.79792045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 -2.3874 -0.9308 2.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0383 -111.2593 -114.3539 12.6154 2.8628 4.0911

JOB |

Energies

Energy Value Units
SCF Done: -1213.79793701 Eh
Zero-point correction 0.232117 Eh
Thermal correction to Energy 0.250448 Eh
Thermal correction to Enthalpy 0.251392 Eh
Thermal correction to Gibbs Free Energy 0.184602 Eh
Sum of electronic and zero-point Energies -1213.565820 Eh
Sum of electronic and thermal Energies -1213.547489 Eh
Sum of electronic and thermal Enthalpies -1213.546545 Eh
Sum of electronic and thermal Free Energies -1213.613335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -2.4328 0.7919 2.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1366 -111.6336 -114.8689 -12.6546 1.4633 -3.4056

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