GENERAL INFO

Title: 000155345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 2 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: -1067.39066644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5328 -4.1013 -0.4251 4.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5504 -93.6066 -105.7819 -6.5176 0.1364 -0.6893

JOB |

Energies

Energy Value Units
SCF Done: -1067.39063774 Eh
Zero-point correction 0.226050 Eh
Thermal correction to Energy 0.241140 Eh
Thermal correction to Enthalpy 0.242084 Eh
Thermal correction to Gibbs Free Energy 0.182243 Eh
Sum of electronic and zero-point Energies -1067.164588 Eh
Sum of electronic and thermal Energies -1067.149498 Eh
Sum of electronic and thermal Enthalpies -1067.148554 Eh
Sum of electronic and thermal Free Energies -1067.208395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1407 -4.2938 0.6289 4.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4399 -91.9163 -105.5011 5.4062 -1.2517 -0.7612

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