GENERAL INFO

Title: 000125337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 1 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: -1254.06396905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5942 -1.0985 -4.9795 6.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9698 -87.8610 -90.4115 -8.7093 12.1832 -1.9402

JOB |

Energies

Energy Value Units
SCF Done: -1254.06390936 Eh
Zero-point correction 0.188573 Eh
Thermal correction to Energy 0.201413 Eh
Thermal correction to Enthalpy 0.202357 Eh
Thermal correction to Gibbs Free Energy 0.147127 Eh
Sum of electronic and zero-point Energies -1253.875336 Eh
Sum of electronic and thermal Energies -1253.862496 Eh
Sum of electronic and thermal Enthalpies -1253.861552 Eh
Sum of electronic and thermal Free Energies -1253.916782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6869 -1.0285 -4.9072 6.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9399 -88.5029 -90.6268 -8.5110 14.6746 -0.5008

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