GENERAL INFO

Title: 000266576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2S
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: -953.066624867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4582 0.6010 -3.4340 3.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0529 -79.8458 -91.0931 -3.0133 -13.8064 5.4535

JOB |

Energies

Energy Value Units
SCF Done: -953.066545200 Eh
Zero-point correction 0.202277 Eh
Thermal correction to Energy 0.216750 Eh
Thermal correction to Enthalpy 0.217694 Eh
Thermal correction to Gibbs Free Energy 0.160009 Eh
Sum of electronic and zero-point Energies -952.864268 Eh
Sum of electronic and thermal Energies -952.849795 Eh
Sum of electronic and thermal Enthalpies -952.848851 Eh
Sum of electronic and thermal Free Energies -952.906537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 -0.5273 3.3725 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7076 -77.2344 -92.2673 6.8458 -12.0386 -2.0460

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