GENERAL INFO

Title: 000238325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NOS
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: -992.209181326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8970 -0.1169 1.7943 2.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0009 -78.8707 -97.8644 0.6221 0.7793 -1.7496

JOB |

Energies

Energy Value Units
SCF Done: -992.209174176 Eh
Zero-point correction 0.219113 Eh
Thermal correction to Energy 0.233425 Eh
Thermal correction to Enthalpy 0.234369 Eh
Thermal correction to Gibbs Free Energy 0.176590 Eh
Sum of electronic and zero-point Energies -991.990061 Eh
Sum of electronic and thermal Energies -991.975749 Eh
Sum of electronic and thermal Enthalpies -991.974805 Eh
Sum of electronic and thermal Free Energies -992.032584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0405 0.1575 -1.6261 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0909 -78.9341 -98.0232 0.3539 -0.5372 -1.9685

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