GENERAL INFO

Title: 000078381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53142
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: -835.476564106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2035 0.3352 0.0046 0.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8398 -57.7295 -69.0189 -5.4296 0.0085 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -835.476564131 Eh
Zero-point correction 0.123267 Eh
Thermal correction to Energy 0.133428 Eh
Thermal correction to Enthalpy 0.134372 Eh
Thermal correction to Gibbs Free Energy 0.087141 Eh
Sum of electronic and zero-point Energies -835.353298 Eh
Sum of electronic and thermal Energies -835.343137 Eh
Sum of electronic and thermal Enthalpies -835.342192 Eh
Sum of electronic and thermal Free Energies -835.389423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 0.3350 -0.0048 0.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9178 -57.7535 -69.0189 5.3506 0.0000 -0.0216

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