GENERAL INFO

Title: 000228351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NS
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: -725.599423708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 0.1634 1.0596 1.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1935 -63.8010 -59.6776 2.2147 -0.7496 0.0437

JOB |

Energies

Energy Value Units
SCF Done: -725.599387705 Eh
Zero-point correction 0.165276 Eh
Thermal correction to Energy 0.175227 Eh
Thermal correction to Enthalpy 0.176171 Eh
Thermal correction to Gibbs Free Energy 0.129445 Eh
Sum of electronic and zero-point Energies -725.434112 Eh
Sum of electronic and thermal Energies -725.424161 Eh
Sum of electronic and thermal Enthalpies -725.423217 Eh
Sum of electronic and thermal Free Energies -725.469942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6194 -0.7025 0.9382 1.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5042 -62.6041 -61.0368 2.0456 0.5383 -2.3680

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