GENERAL INFO

Title: 000117802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1044.21265303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3648 -1.5525 4.4218 8.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8057 -86.7152 -99.5237 -4.5567 6.3261 -4.4239

JOB |

Energies

Energy Value Units
SCF Done: -1044.21266797 Eh
Zero-point correction 0.198434 Eh
Thermal correction to Energy 0.213396 Eh
Thermal correction to Enthalpy 0.214340 Eh
Thermal correction to Gibbs Free Energy 0.155701 Eh
Sum of electronic and zero-point Energies -1044.014234 Eh
Sum of electronic and thermal Energies -1043.999272 Eh
Sum of electronic and thermal Enthalpies -1043.998328 Eh
Sum of electronic and thermal Free Energies -1044.056967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5775 -1.3082 4.1332 8.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4799 -96.2910 -89.5694 0.1831 -7.0835 6.4940

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