GENERAL INFO

Title: 000001792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -1142.35863791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1507 0.3451 1.1057 7.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9662 -97.0334 -112.2808 4.1680 -5.9028 -0.8628

JOB |

Energies

Energy Value Units
SCF Done: -1142.35862470 Eh
Zero-point correction 0.225943 Eh
Thermal correction to Energy 0.242850 Eh
Thermal correction to Enthalpy 0.243794 Eh
Thermal correction to Gibbs Free Energy 0.181647 Eh
Sum of electronic and zero-point Energies -1142.132682 Eh
Sum of electronic and thermal Energies -1142.115775 Eh
Sum of electronic and thermal Enthalpies -1142.114830 Eh
Sum of electronic and thermal Free Energies -1142.176978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0494 0.6480 1.5341 7.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9189 -97.9407 -112.4387 2.7306 -6.0975 -3.6880

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