GENERAL INFO

Title: 000068758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -1141.32356603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2495 0.5112 0.6398 0.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2333 -103.4241 -105.8456 -7.1686 -9.0910 0.5037

JOB |

Energies

Energy Value Units
SCF Done: -1141.32355604 Eh
Zero-point correction 0.205674 Eh
Thermal correction to Energy 0.221449 Eh
Thermal correction to Enthalpy 0.222393 Eh
Thermal correction to Gibbs Free Energy 0.159865 Eh
Sum of electronic and zero-point Energies -1141.117882 Eh
Sum of electronic and thermal Energies -1141.102107 Eh
Sum of electronic and thermal Enthalpies -1141.101163 Eh
Sum of electronic and thermal Free Energies -1141.163691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2375 -0.8212 -0.0414 0.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0016 -104.7905 -104.9593 11.4593 1.3575 -1.0536

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