GENERAL INFO

Title: 000081090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1066.61105438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4019 3.0115 -2.5186 8.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6958 -72.2081 -89.8462 -1.8425 8.0312 -3.4342

JOB |

Energies

Energy Value Units
SCF Done: -1066.61103153 Eh
Zero-point correction 0.227388 Eh
Thermal correction to Energy 0.243252 Eh
Thermal correction to Enthalpy 0.244196 Eh
Thermal correction to Gibbs Free Energy 0.183135 Eh
Sum of electronic and zero-point Energies -1066.383644 Eh
Sum of electronic and thermal Energies -1066.367780 Eh
Sum of electronic and thermal Enthalpies -1066.366836 Eh
Sum of electronic and thermal Free Energies -1066.427897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2930 -3.3432 0.7376 9.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1214 -70.5239 -91.3020 3.6408 -5.9913 4.4457

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