GENERAL INFO

Title: 000276691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2S
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: -915.184617482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8811 1.3894 1.6337 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8503 -81.6786 -77.2639 -6.8799 -7.3351 1.0408

JOB |

Energies

Energy Value Units
SCF Done: -915.184609918 Eh
Zero-point correction 0.203080 Eh
Thermal correction to Energy 0.216138 Eh
Thermal correction to Enthalpy 0.217082 Eh
Thermal correction to Gibbs Free Energy 0.162569 Eh
Sum of electronic and zero-point Energies -914.981530 Eh
Sum of electronic and thermal Energies -914.968472 Eh
Sum of electronic and thermal Enthalpies -914.967528 Eh
Sum of electronic and thermal Free Energies -915.022041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9815 -2.0766 0.3194 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1405 -77.5935 -81.1871 10.9610 -0.3090 1.5354

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