GENERAL INFO

Title: 000210035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1066.30081534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6058 -4.2589 2.1135 5.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9324 -96.1775 -103.0202 6.9194 29.2425 2.7281

JOB |

Energies

Energy Value Units
SCF Done: -1066.30081704 Eh
Zero-point correction 0.214532 Eh
Thermal correction to Energy 0.230905 Eh
Thermal correction to Enthalpy 0.231849 Eh
Thermal correction to Gibbs Free Energy 0.169396 Eh
Sum of electronic and zero-point Energies -1066.086285 Eh
Sum of electronic and thermal Energies -1066.069912 Eh
Sum of electronic and thermal Enthalpies -1066.068968 Eh
Sum of electronic and thermal Free Energies -1066.131421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5713 -3.6498 3.0643 5.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2178 -95.7323 -104.1181 14.3909 26.0294 1.3020

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