GENERAL INFO

Title: 000152467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 3 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: -990.315193185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4933 0.9157 -2.8522 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3592 -83.4859 -82.3459 -1.1826 8.2228 -2.7207

JOB |

Energies

Energy Value Units
SCF Done: -990.315182334 Eh
Zero-point correction 0.202872 Eh
Thermal correction to Energy 0.217835 Eh
Thermal correction to Enthalpy 0.218779 Eh
Thermal correction to Gibbs Free Energy 0.158076 Eh
Sum of electronic and zero-point Energies -990.112310 Eh
Sum of electronic and thermal Energies -990.097347 Eh
Sum of electronic and thermal Enthalpies -990.096403 Eh
Sum of electronic and thermal Free Energies -990.157106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4614 0.8269 2.8952 3.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3355 -82.7618 -83.1125 0.6800 8.5853 4.1880

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