GENERAL INFO

Title: 000107193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1064.45785874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4541 -1.4525 -3.2909 9.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9251 -78.7236 -87.4438 4.7654 -12.3520 2.8862

JOB |

Energies

Energy Value Units
SCF Done: -1064.45784946 Eh
Zero-point correction 0.198778 Eh
Thermal correction to Energy 0.213244 Eh
Thermal correction to Enthalpy 0.214188 Eh
Thermal correction to Gibbs Free Energy 0.155724 Eh
Sum of electronic and zero-point Energies -1064.259072 Eh
Sum of electronic and thermal Energies -1064.244606 Eh
Sum of electronic and thermal Enthalpies -1064.243661 Eh
Sum of electronic and thermal Free Energies -1064.302126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2915 1.6770 2.9818 10.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7980 -78.2865 -88.0946 -6.1821 11.7531 1.8078

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