GENERAL INFO

Title: 000222956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -762.450967007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 -1.5874 -2.3557 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9236 -62.8627 -69.5909 -3.6764 -11.7716 -2.1983

JOB |

Energies

Energy Value Units
SCF Done: -762.450973029 Eh
Zero-point correction 0.145940 Eh
Thermal correction to Energy 0.157080 Eh
Thermal correction to Enthalpy 0.158024 Eh
Thermal correction to Gibbs Free Energy 0.107234 Eh
Sum of electronic and zero-point Energies -762.305033 Eh
Sum of electronic and thermal Energies -762.293893 Eh
Sum of electronic and thermal Enthalpies -762.292949 Eh
Sum of electronic and thermal Free Energies -762.343739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1783 1.8257 -2.4731 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1354 -63.0568 -70.0370 -3.6805 12.2302 3.0308

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