GENERAL INFO

Title: 000053440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1 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: -955.348727310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1481 4.2494 1.2510 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0491 -95.0149 -93.1752 -6.2367 -0.9100 -2.1703

JOB |

Energies

Energy Value Units
SCF Done: -955.348726587 Eh
Zero-point correction 0.237449 Eh
Thermal correction to Energy 0.251350 Eh
Thermal correction to Enthalpy 0.252294 Eh
Thermal correction to Gibbs Free Energy 0.195251 Eh
Sum of electronic and zero-point Energies -955.111277 Eh
Sum of electronic and thermal Energies -955.097377 Eh
Sum of electronic and thermal Enthalpies -955.096432 Eh
Sum of electronic and thermal Free Energies -955.153476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3733 4.2028 -1.3575 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6099 -93.8320 -93.3103 6.3397 -1.2944 2.0545

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