GENERAL INFO

Title: 000054964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1197.86087500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4669 -1.8160 -0.1942 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5018 -124.2179 -112.4096 -8.4720 -3.0388 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1197.86081724 Eh
Zero-point correction 0.243738 Eh
Thermal correction to Energy 0.261223 Eh
Thermal correction to Enthalpy 0.262167 Eh
Thermal correction to Gibbs Free Energy 0.196922 Eh
Sum of electronic and zero-point Energies -1197.617080 Eh
Sum of electronic and thermal Energies -1197.599594 Eh
Sum of electronic and thermal Enthalpies -1197.598650 Eh
Sum of electronic and thermal Free Energies -1197.663895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5254 -1.7431 -0.0807 3.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8027 -123.4154 -112.8873 10.2261 -1.0058 -1.8269

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