GENERAL INFO

Title: 000014520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -836.697568285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1779 -0.9877 -1.3631 1.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1606 -72.1840 -65.0455 15.0310 -4.1484 0.6290

JOB |

Energies

Energy Value Units
SCF Done: -836.697558290 Eh
Zero-point correction 0.146452 Eh
Thermal correction to Energy 0.156990 Eh
Thermal correction to Enthalpy 0.157934 Eh
Thermal correction to Gibbs Free Energy 0.109248 Eh
Sum of electronic and zero-point Energies -836.551107 Eh
Sum of electronic and thermal Energies -836.540568 Eh
Sum of electronic and thermal Enthalpies -836.539624 Eh
Sum of electronic and thermal Free Energies -836.588310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2835 -0.8993 1.4064 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7443 -72.0831 -65.7785 -14.9841 -3.7883 -1.0751

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