GENERAL INFO

Title: 000187084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2 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: -835.334415962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9136 -0.1653 1.9024 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3057 -72.2906 -66.4473 10.0976 3.9241 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -835.334423572 Eh
Zero-point correction 0.121224 Eh
Thermal correction to Energy 0.131041 Eh
Thermal correction to Enthalpy 0.131986 Eh
Thermal correction to Gibbs Free Energy 0.086074 Eh
Sum of electronic and zero-point Energies -835.213200 Eh
Sum of electronic and thermal Energies -835.203382 Eh
Sum of electronic and thermal Enthalpies -835.202438 Eh
Sum of electronic and thermal Free Energies -835.248349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8977 0.2269 1.9288 4.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2873 -72.7206 -66.8042 9.9826 1.9729 0.7853

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