GENERAL INFO

Title: 000078460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.76019357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2624 4.7257 1.8337 7.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0560 -82.2817 -98.8110 -6.1426 -8.5375 3.2645

JOB |

Energies

Energy Value Units
SCF Done: -1142.76019085 Eh
Zero-point correction 0.241247 Eh
Thermal correction to Energy 0.257356 Eh
Thermal correction to Enthalpy 0.258300 Eh
Thermal correction to Gibbs Free Energy 0.197181 Eh
Sum of electronic and zero-point Energies -1142.518944 Eh
Sum of electronic and thermal Energies -1142.502835 Eh
Sum of electronic and thermal Enthalpies -1142.501891 Eh
Sum of electronic and thermal Free Energies -1142.563009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6971 -5.0130 -0.0998 9.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9248 -78.2261 -100.5420 -6.6831 4.2107 3.7228

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