GENERAL INFO

Title: 000289140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NS
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: -917.123011799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0772 2.8239 0.9275 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6073 -79.4184 -94.9826 9.7021 3.5055 -1.1553

JOB |

Energies

Energy Value Units
SCF Done: -917.122989793 Eh
Zero-point correction 0.219187 Eh
Thermal correction to Energy 0.231605 Eh
Thermal correction to Enthalpy 0.232549 Eh
Thermal correction to Gibbs Free Energy 0.180231 Eh
Sum of electronic and zero-point Energies -916.903803 Eh
Sum of electronic and thermal Energies -916.891385 Eh
Sum of electronic and thermal Enthalpies -916.890441 Eh
Sum of electronic and thermal Free Energies -916.942759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0758 2.8562 0.8231 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6097 -77.8496 -94.7348 8.5490 3.0978 -1.2418

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