GENERAL INFO

Title: 000171329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 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: -1006.29756450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4256 -2.7561 2.3124 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6613 -84.7455 -85.6935 -8.3740 -0.7438 -0.4122

JOB |

Energies

Energy Value Units
SCF Done: -1006.29756492 Eh
Zero-point correction 0.192859 Eh
Thermal correction to Energy 0.207684 Eh
Thermal correction to Enthalpy 0.208628 Eh
Thermal correction to Gibbs Free Energy 0.148866 Eh
Sum of electronic and zero-point Energies -1006.104706 Eh
Sum of electronic and thermal Energies -1006.089881 Eh
Sum of electronic and thermal Enthalpies -1006.088937 Eh
Sum of electronic and thermal Free Energies -1006.148699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -2.8590 2.1674 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1278 -85.2301 -85.9665 -9.1052 -0.8755 0.1182

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