GENERAL INFO

Title: 000066672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 3 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: -1235.72418663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2864 -4.7796 1.5130 5.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9178 -104.5308 -126.5632 -20.8844 0.0074 11.4064

JOB |

Energies

Energy Value Units
SCF Done: -1235.72418861 Eh
Zero-point correction 0.247630 Eh
Thermal correction to Energy 0.266956 Eh
Thermal correction to Enthalpy 0.267900 Eh
Thermal correction to Gibbs Free Energy 0.199343 Eh
Sum of electronic and zero-point Energies -1235.476559 Eh
Sum of electronic and thermal Energies -1235.457233 Eh
Sum of electronic and thermal Enthalpies -1235.456289 Eh
Sum of electronic and thermal Free Energies -1235.524845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4839 4.7002 -1.6998 5.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2951 -100.9303 -127.4235 19.8369 -1.1529 9.9686

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