GENERAL INFO

Title: 000241105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2S
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: -1181.53440127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6537 3.0739 -0.1662 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9964 -107.1926 -123.6669 -7.2210 1.2195 -0.8118

JOB |

Energies

Energy Value Units
SCF Done: -1181.53437593 Eh
Zero-point correction 0.241978 Eh
Thermal correction to Energy 0.258202 Eh
Thermal correction to Enthalpy 0.259146 Eh
Thermal correction to Gibbs Free Energy 0.197547 Eh
Sum of electronic and zero-point Energies -1181.292398 Eh
Sum of electronic and thermal Energies -1181.276174 Eh
Sum of electronic and thermal Enthalpies -1181.275230 Eh
Sum of electronic and thermal Free Energies -1181.336829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4748 3.1679 -0.0057 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1674 -106.4450 -123.7315 -7.7680 0.0248 0.0359

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