GENERAL INFO

Title: 000037535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1180.39062432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7058 1.7298 0.5555 1.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1482 -112.8657 -117.5722 6.3039 3.3748 0.6943

JOB |

Energies

Energy Value Units
SCF Done: -1180.39057333 Eh
Zero-point correction 0.220900 Eh
Thermal correction to Energy 0.236832 Eh
Thermal correction to Enthalpy 0.237776 Eh
Thermal correction to Gibbs Free Energy 0.174452 Eh
Sum of electronic and zero-point Energies -1180.169674 Eh
Sum of electronic and thermal Energies -1180.153742 Eh
Sum of electronic and thermal Enthalpies -1180.152798 Eh
Sum of electronic and thermal Free Energies -1180.216121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7775 -1.7846 -0.0935 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5373 -112.5801 -117.6291 -7.4753 -1.5187 -0.6258

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