GENERAL INFO

Title: 000200524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 3 S 2
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: -1386.92861726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1265 0.7245 3.3520 7.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0619 -102.6816 -96.2250 2.9649 12.8649 6.8133

JOB |

Energies

Energy Value Units
SCF Done: -1386.92862012 Eh
Zero-point correction 0.180770 Eh
Thermal correction to Energy 0.196779 Eh
Thermal correction to Enthalpy 0.197723 Eh
Thermal correction to Gibbs Free Energy 0.135115 Eh
Sum of electronic and zero-point Energies -1386.747850 Eh
Sum of electronic and thermal Energies -1386.731842 Eh
Sum of electronic and thermal Enthalpies -1386.730897 Eh
Sum of electronic and thermal Free Energies -1386.793505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3649 0.8144 2.8495 7.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9611 -106.1753 -89.1593 -3.0208 -8.9775 1.6450

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