GENERAL INFO

Title: 000088187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56672
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: -1044.23332427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6583 2.9923 1.2386 5.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4700 -84.0581 -95.2565 -0.8673 9.7704 -0.2201

JOB |

Energies

Energy Value Units
SCF Done: -1044.23332011 Eh
Zero-point correction 0.197159 Eh
Thermal correction to Energy 0.212605 Eh
Thermal correction to Enthalpy 0.213549 Eh
Thermal correction to Gibbs Free Energy 0.154131 Eh
Sum of electronic and zero-point Energies -1044.036161 Eh
Sum of electronic and thermal Energies -1044.020715 Eh
Sum of electronic and thermal Enthalpies -1044.019771 Eh
Sum of electronic and thermal Free Energies -1044.079190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6476 3.1474 0.8243 5.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4899 -84.4062 -95.2170 0.0337 9.6752 -2.0101

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