GENERAL INFO

Title: 000124470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -991.291582380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4189 0.2258 -2.4359 4.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8295 -97.3811 -83.0838 15.4911 3.9190 8.0040

JOB |

Energies

Energy Value Units
SCF Done: -991.291609713 Eh
Zero-point correction 0.212584 Eh
Thermal correction to Energy 0.227555 Eh
Thermal correction to Enthalpy 0.228500 Eh
Thermal correction to Gibbs Free Energy 0.167664 Eh
Sum of electronic and zero-point Energies -991.079026 Eh
Sum of electronic and thermal Energies -991.064054 Eh
Sum of electronic and thermal Enthalpies -991.063110 Eh
Sum of electronic and thermal Free Energies -991.123945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5591 -0.0792 -2.2361 4.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8640 -96.0320 -83.8431 16.2929 -4.6588 -7.5756

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