GENERAL INFO

Title: 000118982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -993.429389026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 -4.5546 -0.1470 4.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8602 -102.6352 -93.1223 1.0021 -3.3999 -2.6230

JOB |

Energies

Energy Value Units
SCF Done: -993.429339028 Eh
Zero-point correction 0.245186 Eh
Thermal correction to Energy 0.259193 Eh
Thermal correction to Enthalpy 0.260137 Eh
Thermal correction to Gibbs Free Energy 0.202511 Eh
Sum of electronic and zero-point Energies -993.184154 Eh
Sum of electronic and thermal Energies -993.170146 Eh
Sum of electronic and thermal Enthalpies -993.169202 Eh
Sum of electronic and thermal Free Energies -993.226828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9526 4.4988 -0.0248 4.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1634 -102.7027 -92.7409 -0.7094 3.8519 1.6761

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