GENERAL INFO

Title: 000200168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1028.38945065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6791 1.0156 0.0960 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3492 -91.0445 -90.1635 -7.3612 -0.8943 -0.1498

JOB |

Energies

Energy Value Units
SCF Done: -1028.38942606 Eh
Zero-point correction 0.211317 Eh
Thermal correction to Energy 0.226554 Eh
Thermal correction to Enthalpy 0.227498 Eh
Thermal correction to Gibbs Free Energy 0.166800 Eh
Sum of electronic and zero-point Energies -1028.178109 Eh
Sum of electronic and thermal Energies -1028.162872 Eh
Sum of electronic and thermal Enthalpies -1028.161928 Eh
Sum of electronic and thermal Free Energies -1028.222626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7117 -0.9639 0.0038 1.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7233 -91.3453 -90.1418 7.6663 0.0722 0.1538

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