GENERAL INFO

Title: 000148638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -1089.09741258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0744 4.0438 -3.9139 5.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7659 -108.8046 -113.8979 11.4879 -4.7535 4.6003

JOB |

Energies

Energy Value Units
SCF Done: -1089.09738149 Eh
Zero-point correction 0.305800 Eh
Thermal correction to Energy 0.324932 Eh
Thermal correction to Enthalpy 0.325876 Eh
Thermal correction to Gibbs Free Energy 0.257699 Eh
Sum of electronic and zero-point Energies -1088.791581 Eh
Sum of electronic and thermal Energies -1088.772450 Eh
Sum of electronic and thermal Enthalpies -1088.771506 Eh
Sum of electronic and thermal Free Energies -1088.839683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 4.2675 3.7767 5.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1582 -111.5274 -113.6035 -10.0951 -3.4550 -4.3574

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