GENERAL INFO

Title: 000202397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2 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: -991.287774315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3006 -0.6596 -1.4961 1.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0840 -96.7900 -85.8287 -13.0674 -4.5365 -6.3776

JOB |

Energies

Energy Value Units
SCF Done: -991.287771433 Eh
Zero-point correction 0.214027 Eh
Thermal correction to Energy 0.227875 Eh
Thermal correction to Enthalpy 0.228820 Eh
Thermal correction to Gibbs Free Energy 0.171534 Eh
Sum of electronic and zero-point Energies -991.073745 Eh
Sum of electronic and thermal Energies -991.059896 Eh
Sum of electronic and thermal Enthalpies -991.058952 Eh
Sum of electronic and thermal Free Energies -991.116237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3457 0.6205 1.5026 1.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2382 -95.2562 -85.9241 12.6688 4.4692 -6.0900

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