GENERAL INFO

Title: 000178523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -954.199170560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3360 -0.8048 -0.7732 3.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5578 -95.3226 -85.3337 2.0599 -0.6132 0.1060

JOB |

Energies

Energy Value Units
SCF Done: -954.199183420 Eh
Zero-point correction 0.216969 Eh
Thermal correction to Energy 0.230212 Eh
Thermal correction to Enthalpy 0.231157 Eh
Thermal correction to Gibbs Free Energy 0.175124 Eh
Sum of electronic and zero-point Energies -953.982214 Eh
Sum of electronic and thermal Energies -953.968971 Eh
Sum of electronic and thermal Enthalpies -953.968027 Eh
Sum of electronic and thermal Free Energies -954.024060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3046 -1.2054 0.0210 3.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5344 -90.2650 -90.4923 -1.2977 -1.5139 -5.0236

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