GENERAL INFO

Title: 000147189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78212
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: -916.153813749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2912 -2.9336 2.2191 3.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6521 -82.6299 -88.0695 16.1054 3.2459 -1.3967

JOB |

Energies

Energy Value Units
SCF Done: -916.153830077 Eh
Zero-point correction 0.208436 Eh
Thermal correction to Energy 0.222614 Eh
Thermal correction to Enthalpy 0.223558 Eh
Thermal correction to Gibbs Free Energy 0.164948 Eh
Sum of electronic and zero-point Energies -915.945394 Eh
Sum of electronic and thermal Energies -915.931216 Eh
Sum of electronic and thermal Enthalpies -915.930272 Eh
Sum of electronic and thermal Free Energies -915.988882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3342 2.6551 2.5236 3.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6709 -83.4843 -87.7138 17.1281 -0.7601 1.5978

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