GENERAL INFO

Title: 000177012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1425.15583292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4949 2.3265 3.3074 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6938 -107.8401 -97.7439 -2.0972 -8.8576 -3.2981

JOB |

Energies

Energy Value Units
SCF Done: -1425.15575043 Eh
Zero-point correction 0.186386 Eh
Thermal correction to Energy 0.202803 Eh
Thermal correction to Enthalpy 0.203748 Eh
Thermal correction to Gibbs Free Energy 0.140626 Eh
Sum of electronic and zero-point Energies -1424.969365 Eh
Sum of electronic and thermal Energies -1424.952947 Eh
Sum of electronic and thermal Enthalpies -1424.952003 Eh
Sum of electronic and thermal Free Energies -1425.015124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 -0.9371 3.8178 4.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8949 -103.3118 -97.7502 1.6211 7.8256 7.0676

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