GENERAL INFO

Title: 000150241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100075
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: -1235.68795752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4492 2.6239 -2.2981 4.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5294 -125.6525 -123.9172 -15.9547 -13.4869 -1.9171

JOB |

Energies

Energy Value Units
SCF Done: -1235.68798246 Eh
Zero-point correction 0.247934 Eh
Thermal correction to Energy 0.266331 Eh
Thermal correction to Enthalpy 0.267275 Eh
Thermal correction to Gibbs Free Energy 0.201318 Eh
Sum of electronic and zero-point Energies -1235.440049 Eh
Sum of electronic and thermal Energies -1235.421651 Eh
Sum of electronic and thermal Enthalpies -1235.420707 Eh
Sum of electronic and thermal Free Energies -1235.486664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3008 -2.3425 -2.7171 4.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8069 -124.7091 -124.4368 -19.3127 10.6198 0.4361

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