GENERAL INFO

Title: 000249982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NOS
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: -916.131821666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3375 -3.0522 -2.1065 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3059 -95.6726 -81.4166 0.4471 -6.3458 7.6760

JOB |

Energies

Energy Value Units
SCF Done: -916.131835840 Eh
Zero-point correction 0.206949 Eh
Thermal correction to Energy 0.220253 Eh
Thermal correction to Enthalpy 0.221197 Eh
Thermal correction to Gibbs Free Energy 0.165761 Eh
Sum of electronic and zero-point Energies -915.924887 Eh
Sum of electronic and thermal Energies -915.911583 Eh
Sum of electronic and thermal Enthalpies -915.910639 Eh
Sum of electronic and thermal Free Energies -915.966075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -2.5974 2.6681 3.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5062 -98.0302 -77.7498 -6.5620 -5.8363 -2.3026

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