GENERAL INFO

Title: 000220053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2S
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: -875.896749742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3639 -4.0246 -1.4797 4.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6802 -69.3994 -84.1397 1.9259 -10.0090 6.0219

JOB |

Energies

Energy Value Units
SCF Done: -875.896757252 Eh
Zero-point correction 0.171450 Eh
Thermal correction to Energy 0.184674 Eh
Thermal correction to Enthalpy 0.185618 Eh
Thermal correction to Gibbs Free Energy 0.129511 Eh
Sum of electronic and zero-point Energies -875.725307 Eh
Sum of electronic and thermal Energies -875.712083 Eh
Sum of electronic and thermal Enthalpies -875.711139 Eh
Sum of electronic and thermal Free Energies -875.767246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 1.4453 4.0484 4.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1808 -82.3474 -71.6809 -9.2955 6.1319 6.5131

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