GENERAL INFO

Title: 000163333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1181.37623860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1474 -0.3534 -2.9439 4.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6848 -108.5414 -118.2641 0.8250 11.2151 -0.9462

JOB |

Energies

Energy Value Units
SCF Done: -1181.37621880 Eh
Zero-point correction 0.240620 Eh
Thermal correction to Energy 0.257256 Eh
Thermal correction to Enthalpy 0.258201 Eh
Thermal correction to Gibbs Free Energy 0.195929 Eh
Sum of electronic and zero-point Energies -1181.135599 Eh
Sum of electronic and thermal Energies -1181.118962 Eh
Sum of electronic and thermal Enthalpies -1181.118018 Eh
Sum of electronic and thermal Free Energies -1181.180289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1985 -0.0318 2.9096 4.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8506 -108.4638 -117.7877 0.1283 -10.1381 -0.0727

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