GENERAL INFO

Title: 000275658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2OS2
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: -1214.82116638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9137 -2.4239 1.7675 4.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4058 -81.9137 -81.6616 -21.2776 5.0631 1.2136

JOB |

Energies

Energy Value Units
SCF Done: -1214.82120504 Eh
Zero-point correction 0.162711 Eh
Thermal correction to Energy 0.174343 Eh
Thermal correction to Enthalpy 0.175287 Eh
Thermal correction to Gibbs Free Energy 0.123638 Eh
Sum of electronic and zero-point Energies -1214.658494 Eh
Sum of electronic and thermal Energies -1214.646862 Eh
Sum of electronic and thermal Enthalpies -1214.645918 Eh
Sum of electronic and thermal Free Energies -1214.697567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7298 -3.1100 0.8576 4.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3105 -79.0836 -80.4530 -21.5389 -1.9073 -0.5370

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