GENERAL INFO

Title: 000125614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 3 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: -1256.73405080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6685 5.5022 -3.5363 7.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7874 -135.8633 -118.6465 9.9124 10.2981 5.2624

JOB |

Energies

Energy Value Units
SCF Done: -1256.73398466 Eh
Zero-point correction 0.332610 Eh
Thermal correction to Energy 0.352849 Eh
Thermal correction to Enthalpy 0.353793 Eh
Thermal correction to Gibbs Free Energy 0.280508 Eh
Sum of electronic and zero-point Energies -1256.401375 Eh
Sum of electronic and thermal Energies -1256.381135 Eh
Sum of electronic and thermal Enthalpies -1256.380191 Eh
Sum of electronic and thermal Free Energies -1256.453476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 5.6547 4.6775 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3298 -125.4129 -121.3163 -19.7055 3.5848 -7.0145

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