GENERAL INFO

Title: 000238600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3S
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: -1179.31145463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4440 5.5192 0.2795 7.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8357 -113.0394 -109.1337 9.9236 -13.6089 4.4391

JOB |

Energies

Energy Value Units
SCF Done: -1179.31149652 Eh
Zero-point correction 0.210741 Eh
Thermal correction to Energy 0.227119 Eh
Thermal correction to Enthalpy 0.228063 Eh
Thermal correction to Gibbs Free Energy 0.165346 Eh
Sum of electronic and zero-point Energies -1179.100755 Eh
Sum of electronic and thermal Energies -1179.084377 Eh
Sum of electronic and thermal Enthalpies -1179.083433 Eh
Sum of electronic and thermal Free Energies -1179.146150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5381 5.0560 2.0333 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7617 -112.3946 -105.1051 12.5226 -9.9542 1.0139

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