GENERAL INFO

Title: 000253888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO3S
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: -1031.77712495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8277 -1.5060 0.7972 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5143 -97.5719 -99.8091 -9.2546 8.6397 -0.9491

JOB |

Energies

Energy Value Units
SCF Done: -1031.77710539 Eh
Zero-point correction 0.277151 Eh
Thermal correction to Energy 0.293931 Eh
Thermal correction to Enthalpy 0.294876 Eh
Thermal correction to Gibbs Free Energy 0.229993 Eh
Sum of electronic and zero-point Energies -1031.499955 Eh
Sum of electronic and thermal Energies -1031.483174 Eh
Sum of electronic and thermal Enthalpies -1031.482230 Eh
Sum of electronic and thermal Free Energies -1031.547112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8243 -1.4521 -0.9064 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5096 -97.2417 -100.4548 8.7537 8.4265 0.7101

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