GENERAL INFO

Title: 000202375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1126.06560244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 5.6839 -2.3637 6.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6257 -121.7873 -114.5287 3.9551 -0.7874 8.4502

JOB |

Energies

Energy Value Units
SCF Done: -1126.06554483 Eh
Zero-point correction 0.303746 Eh
Thermal correction to Energy 0.322700 Eh
Thermal correction to Enthalpy 0.323644 Eh
Thermal correction to Gibbs Free Energy 0.254724 Eh
Sum of electronic and zero-point Energies -1125.761799 Eh
Sum of electronic and thermal Energies -1125.742845 Eh
Sum of electronic and thermal Enthalpies -1125.741900 Eh
Sum of electronic and thermal Free Energies -1125.810821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 5.5166 -2.7374 6.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3099 -118.5201 -115.8067 8.1484 -0.3342 9.2152

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