GENERAL INFO

Title: 000262361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NOS
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: -1030.20536592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5539 1.6978 -2.6984 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4146 -102.5749 -98.2923 2.9905 0.7660 6.6199

JOB |

Energies

Energy Value Units
SCF Done: -1030.20531441 Eh
Zero-point correction 0.225643 Eh
Thermal correction to Energy 0.240344 Eh
Thermal correction to Enthalpy 0.241288 Eh
Thermal correction to Gibbs Free Energy 0.181825 Eh
Sum of electronic and zero-point Energies -1029.979672 Eh
Sum of electronic and thermal Energies -1029.964970 Eh
Sum of electronic and thermal Enthalpies -1029.964026 Eh
Sum of electronic and thermal Free Energies -1030.023489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4720 -2.4515 -2.0985 3.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2351 -95.9763 -104.4207 0.7309 -2.8051 -5.0219

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