GENERAL INFO

Title: 000218150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O3S2
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: -1406.55064116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6081 -0.9661 -1.3988 3.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5110 -105.2533 -97.0309 -3.1011 5.7327 2.0835

JOB |

Energies

Energy Value Units
SCF Done: -1406.55049784 Eh
Zero-point correction 0.234052 Eh
Thermal correction to Energy 0.253103 Eh
Thermal correction to Enthalpy 0.254047 Eh
Thermal correction to Gibbs Free Energy 0.184075 Eh
Sum of electronic and zero-point Energies -1406.316446 Eh
Sum of electronic and thermal Energies -1406.297395 Eh
Sum of electronic and thermal Enthalpies -1406.296451 Eh
Sum of electronic and thermal Free Energies -1406.366423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5102 -1.8342 0.1569 3.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6781 -98.8200 -103.5788 -2.0295 6.2978 -3.4274

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