GENERAL INFO

Title: 000218161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O4S2
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: -1520.93570745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6403 -2.2866 -0.4980 2.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2506 -107.9581 -114.1644 -7.5209 7.1434 2.5527

JOB |

Energies

Energy Value Units
SCF Done: -1520.93570446 Eh
Zero-point correction 0.266899 Eh
Thermal correction to Energy 0.288311 Eh
Thermal correction to Enthalpy 0.289255 Eh
Thermal correction to Gibbs Free Energy 0.212570 Eh
Sum of electronic and zero-point Energies -1520.668805 Eh
Sum of electronic and thermal Energies -1520.647394 Eh
Sum of electronic and thermal Enthalpies -1520.646449 Eh
Sum of electronic and thermal Free Energies -1520.723135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8184 2.0912 -0.9177 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5170 -109.8234 -112.0425 -11.1958 -3.0984 -3.5599

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