GENERAL INFO

Title: 000088724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 4 S 2
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: -1598.44456968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.1614 -0.0194 1.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8063 -118.8863 -121.2705 0.2495 -13.1862 -0.0824

JOB |

Energies

Energy Value Units
SCF Done: -1598.44457845 Eh
Zero-point correction 0.302280 Eh
Thermal correction to Energy 0.325579 Eh
Thermal correction to Enthalpy 0.326523 Eh
Thermal correction to Gibbs Free Energy 0.249894 Eh
Sum of electronic and zero-point Energies -1598.142299 Eh
Sum of electronic and thermal Energies -1598.118999 Eh
Sum of electronic and thermal Enthalpies -1598.118055 Eh
Sum of electronic and thermal Free Energies -1598.194685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -1.1615 0.0023 1.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5277 -118.9359 -121.5453 0.0026 -13.1282 0.0088

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