GENERAL INFO

Title: 000049286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 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: -1201.46543951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2092 2.2115 -0.8152 3.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3805 -121.8611 -123.1828 0.0881 8.3053 -1.5112

JOB |

Energies

Energy Value Units
SCF Done: -1201.46531530 Eh
Zero-point correction 0.311732 Eh
Thermal correction to Energy 0.332341 Eh
Thermal correction to Enthalpy 0.333285 Eh
Thermal correction to Gibbs Free Energy 0.261452 Eh
Sum of electronic and zero-point Energies -1201.153584 Eh
Sum of electronic and thermal Energies -1201.132974 Eh
Sum of electronic and thermal Enthalpies -1201.132030 Eh
Sum of electronic and thermal Free Energies -1201.203863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4839 -1.9554 -0.6648 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5518 -121.7090 -124.7974 -2.7322 -6.2782 2.4711

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