GENERAL INFO

Title: 000038424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1125.00786938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9167 0.4211 1.3940 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1043 -107.9690 -106.0490 5.3383 3.4780 5.1091

JOB |

Energies

Energy Value Units
SCF Done: -1125.00777701 Eh
Zero-point correction 0.281116 Eh
Thermal correction to Energy 0.300648 Eh
Thermal correction to Enthalpy 0.301592 Eh
Thermal correction to Gibbs Free Energy 0.229629 Eh
Sum of electronic and zero-point Energies -1124.726661 Eh
Sum of electronic and thermal Energies -1124.707129 Eh
Sum of electronic and thermal Enthalpies -1124.706185 Eh
Sum of electronic and thermal Free Energies -1124.778148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 0.2051 -1.3634 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2724 -111.5312 -103.0875 -3.7997 -4.3033 2.9993

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