GENERAL INFO

Title: 000095236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1105.26962178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2775 -3.3663 -2.2255 4.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1107 -107.8673 -111.4958 -2.7937 -0.6434 -7.6648

JOB |

Energies

Energy Value Units
SCF Done: -1105.26962997 Eh
Zero-point correction 0.228844 Eh
Thermal correction to Energy 0.244756 Eh
Thermal correction to Enthalpy 0.245700 Eh
Thermal correction to Gibbs Free Energy 0.182772 Eh
Sum of electronic and zero-point Energies -1105.040786 Eh
Sum of electronic and thermal Energies -1105.024874 Eh
Sum of electronic and thermal Enthalpies -1105.023930 Eh
Sum of electronic and thermal Free Energies -1105.086858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2503 -1.9107 -3.5716 4.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1721 -103.0289 -116.2336 -1.1363 -2.8925 -3.3626

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