GENERAL INFO

Title: 000218164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O4S2
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: -1442.42277447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8465 -0.6074 2.1525 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9678 -93.9761 -95.4920 -3.5634 4.1453 -2.2397

JOB |

Energies

Energy Value Units
SCF Done: -1442.42268138 Eh
Zero-point correction 0.210394 Eh
Thermal correction to Energy 0.229202 Eh
Thermal correction to Enthalpy 0.230146 Eh
Thermal correction to Gibbs Free Energy 0.160112 Eh
Sum of electronic and zero-point Energies -1442.212288 Eh
Sum of electronic and thermal Energies -1442.193480 Eh
Sum of electronic and thermal Enthalpies -1442.192536 Eh
Sum of electronic and thermal Free Energies -1442.262569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 0.7107 2.1602 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3251 -94.7090 -95.8482 -5.3773 -3.8447 1.7971

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