GENERAL INFO

Title: 000160382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102156
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: -916.124226539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6643 0.0054 -2.7564 5.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1163 -81.0529 -85.7461 -4.1212 4.7828 5.6793

JOB |

Energies

Energy Value Units
SCF Done: -916.124301735 Eh
Zero-point correction 0.210686 Eh
Thermal correction to Energy 0.223443 Eh
Thermal correction to Enthalpy 0.224387 Eh
Thermal correction to Gibbs Free Energy 0.168723 Eh
Sum of electronic and zero-point Energies -915.913616 Eh
Sum of electronic and thermal Energies -915.900859 Eh
Sum of electronic and thermal Enthalpies -915.899915 Eh
Sum of electronic and thermal Free Energies -915.955579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5756 1.3113 -2.5891 5.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3895 -80.7874 -86.2879 3.1209 8.3034 3.8687

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