GENERAL INFO

Title: 000207105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 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: -1180.02742963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9667 -5.1995 -3.8405 17.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0733 -88.5317 -87.7961 11.8258 8.5305 -1.6648

JOB |

Energies

Energy Value Units
SCF Done: -1180.02762618 Eh
Zero-point correction 0.209590 Eh
Thermal correction to Energy 0.221087 Eh
Thermal correction to Enthalpy 0.222031 Eh
Thermal correction to Gibbs Free Energy 0.172115 Eh
Sum of electronic and zero-point Energies -1179.818036 Eh
Sum of electronic and thermal Energies -1179.806539 Eh
Sum of electronic and thermal Enthalpies -1179.805595 Eh
Sum of electronic and thermal Free Energies -1179.855511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2211 0.0010 -0.3466 17.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1670 -86.4684 -79.6865 0.0001 5.6765 -0.0049

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