GENERAL INFO

Title: 000064340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 3 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: -1599.23476061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2298 1.2125 0.9856 6.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0876 -129.8129 -130.7425 18.4897 -3.0987 -4.8585

JOB |

Energies

Energy Value Units
SCF Done: -1599.23451324 Eh
Zero-point correction 0.313063 Eh
Thermal correction to Energy 0.331426 Eh
Thermal correction to Enthalpy 0.332370 Eh
Thermal correction to Gibbs Free Energy 0.265655 Eh
Sum of electronic and zero-point Energies -1598.921450 Eh
Sum of electronic and thermal Energies -1598.903087 Eh
Sum of electronic and thermal Enthalpies -1598.902143 Eh
Sum of electronic and thermal Free Energies -1598.968858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3188 -1.0340 -0.5028 6.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4922 -133.0645 -124.9731 0.8082 15.6427 -3.1512

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