GENERAL INFO

Title: 000208260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1256.54733206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5429 -1.1521 0.5895 4.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5598 -128.8230 -129.4927 -2.7561 2.8909 6.0437

JOB |

Energies

Energy Value Units
SCF Done: -1256.54733327 Eh
Zero-point correction 0.245844 Eh
Thermal correction to Energy 0.263320 Eh
Thermal correction to Enthalpy 0.264264 Eh
Thermal correction to Gibbs Free Energy 0.199168 Eh
Sum of electronic and zero-point Energies -1256.301489 Eh
Sum of electronic and thermal Energies -1256.284013 Eh
Sum of electronic and thermal Enthalpies -1256.283069 Eh
Sum of electronic and thermal Free Energies -1256.348165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5406 1.1502 -0.6104 4.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8492 -128.3444 -129.6450 3.1454 -3.3364 5.8573

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