GENERAL INFO

Title: 000180546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -916.164086168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5306 -1.9812 -0.1356 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9540 -81.1936 -89.2879 1.8915 0.8991 -1.4206

JOB |

Energies

Energy Value Units
SCF Done: -916.164036107 Eh
Zero-point correction 0.208912 Eh
Thermal correction to Energy 0.222775 Eh
Thermal correction to Enthalpy 0.223719 Eh
Thermal correction to Gibbs Free Energy 0.166312 Eh
Sum of electronic and zero-point Energies -915.955124 Eh
Sum of electronic and thermal Energies -915.941261 Eh
Sum of electronic and thermal Enthalpies -915.940317 Eh
Sum of electronic and thermal Free Energies -915.997724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4988 1.9187 0.5431 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5480 -81.4730 -89.5193 -2.8260 -0.1716 0.4426

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