GENERAL INFO

Title: 000046341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 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: -1240.46175591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3523 -1.8766 1.3818 3.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4874 -125.3650 -134.8506 -8.6788 0.0721 -8.4391

JOB |

Energies

Energy Value Units
SCF Done: -1240.46172325 Eh
Zero-point correction 0.327925 Eh
Thermal correction to Energy 0.347038 Eh
Thermal correction to Enthalpy 0.347982 Eh
Thermal correction to Gibbs Free Energy 0.277978 Eh
Sum of electronic and zero-point Energies -1240.133798 Eh
Sum of electronic and thermal Energies -1240.114685 Eh
Sum of electronic and thermal Enthalpies -1240.113741 Eh
Sum of electronic and thermal Free Energies -1240.183745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3323 1.6524 -1.6714 3.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8902 -128.0183 -132.4053 9.1069 -1.2057 -9.0921

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