GENERAL INFO

Title: 000007215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 S 3
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: -1695.82515712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 1.0584 0.0053 1.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0445 -114.8631 -124.6785 -0.0058 -5.1052 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1695.82514803 Eh
Zero-point correction 0.290208 Eh
Thermal correction to Energy 0.310199 Eh
Thermal correction to Enthalpy 0.311143 Eh
Thermal correction to Gibbs Free Energy 0.238371 Eh
Sum of electronic and zero-point Energies -1695.534940 Eh
Sum of electronic and thermal Energies -1695.514949 Eh
Sum of electronic and thermal Enthalpies -1695.514005 Eh
Sum of electronic and thermal Free Energies -1695.586777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 1.0584 -0.0053 1.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3310 -115.0297 -124.3914 -0.0010 -6.1118 -0.0009

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