GENERAL INFO

Title: 000115415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93839
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: -995.787384544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5487 -2.7366 1.4161 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3672 -100.7333 -97.8805 4.5204 -0.1177 2.4498

JOB |

Energies

Energy Value Units
SCF Done: -995.787287304 Eh
Zero-point correction 0.284988 Eh
Thermal correction to Energy 0.302482 Eh
Thermal correction to Enthalpy 0.303426 Eh
Thermal correction to Gibbs Free Energy 0.237230 Eh
Sum of electronic and zero-point Energies -995.502300 Eh
Sum of electronic and thermal Energies -995.484805 Eh
Sum of electronic and thermal Enthalpies -995.483861 Eh
Sum of electronic and thermal Free Energies -995.550057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 2.6355 1.6593 3.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0385 -100.1200 -98.0895 4.9958 1.3574 -2.2728

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