GENERAL INFO

Title: 000021180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1012.81242015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1084 2.7744 -1.1887 3.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3229 -89.5060 -107.7603 -7.7187 5.8053 4.7460

JOB |

Energies

Energy Value Units
SCF Done: -1012.81248023 Eh
Zero-point correction 0.282581 Eh
Thermal correction to Energy 0.299685 Eh
Thermal correction to Enthalpy 0.300629 Eh
Thermal correction to Gibbs Free Energy 0.235326 Eh
Sum of electronic and zero-point Energies -1012.529899 Eh
Sum of electronic and thermal Energies -1012.512796 Eh
Sum of electronic and thermal Enthalpies -1012.511851 Eh
Sum of electronic and thermal Free Energies -1012.577154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2475 2.8455 0.9807 3.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9776 -86.6149 -107.2414 6.3135 5.7611 -5.2010

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