GENERAL INFO

Title: 000275466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3S
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: -1216.26852630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9598 1.2537 0.8010 3.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3789 -110.7400 -115.8618 -4.6933 -3.9979 7.4686

JOB |

Energies

Energy Value Units
SCF Done: -1216.26853710 Eh
Zero-point correction 0.196811 Eh
Thermal correction to Energy 0.212226 Eh
Thermal correction to Enthalpy 0.213171 Eh
Thermal correction to Gibbs Free Energy 0.152232 Eh
Sum of electronic and zero-point Energies -1216.071727 Eh
Sum of electronic and thermal Energies -1216.056311 Eh
Sum of electronic and thermal Enthalpies -1216.055367 Eh
Sum of electronic and thermal Free Energies -1216.116305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9791 1.4494 0.0033 3.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8172 -104.9080 -121.2148 -5.8326 0.0653 0.0011

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