GENERAL INFO

Title: 000024225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16801
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: -993.405803235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4376 -1.7357 0.3035 1.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6499 -91.3707 -97.4156 1.0410 1.2040 0.4296

JOB |

Energies

Energy Value Units
SCF Done: -993.405787395 Eh
Zero-point correction 0.242059 Eh
Thermal correction to Energy 0.257135 Eh
Thermal correction to Enthalpy 0.258079 Eh
Thermal correction to Gibbs Free Energy 0.198821 Eh
Sum of electronic and zero-point Energies -993.163729 Eh
Sum of electronic and thermal Energies -993.148652 Eh
Sum of electronic and thermal Enthalpies -993.147708 Eh
Sum of electronic and thermal Free Energies -993.206966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2252 1.7868 0.2273 1.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3242 -91.1649 -97.3892 1.2996 -1.2910 -0.4251

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