GENERAL INFO

Title: 000232978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NOS
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: -993.402755620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2350 3.6106 1.5605 5.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5355 -83.0123 -103.1725 4.9262 9.5668 -4.5169

JOB |

Energies

Energy Value Units
SCF Done: -993.402738834 Eh
Zero-point correction 0.238605 Eh
Thermal correction to Energy 0.255260 Eh
Thermal correction to Enthalpy 0.256204 Eh
Thermal correction to Gibbs Free Energy 0.194339 Eh
Sum of electronic and zero-point Energies -993.164134 Eh
Sum of electronic and thermal Energies -993.147479 Eh
Sum of electronic and thermal Enthalpies -993.146535 Eh
Sum of electronic and thermal Free Energies -993.208400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1447 3.5449 -1.9139 5.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6925 -82.4464 -104.7981 -3.8261 10.4232 4.1850

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