GENERAL INFO

Title: 000115417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1 S 1
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: -995.780978821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 0.7912 -0.6912 1.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0278 -94.0530 -96.2183 -2.0553 -0.6314 5.6955

JOB |

Energies

Energy Value Units
SCF Done: -995.780856329 Eh
Zero-point correction 0.284662 Eh
Thermal correction to Energy 0.302303 Eh
Thermal correction to Enthalpy 0.303247 Eh
Thermal correction to Gibbs Free Energy 0.237418 Eh
Sum of electronic and zero-point Energies -995.496194 Eh
Sum of electronic and thermal Energies -995.478553 Eh
Sum of electronic and thermal Enthalpies -995.477609 Eh
Sum of electronic and thermal Free Energies -995.543439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 -0.9333 -0.4950 1.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6621 -98.4332 -92.8283 -0.1928 3.1391 -4.0552

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