GENERAL INFO

Title: 000209622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 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: -1441.95624585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0864 -5.5975 -0.4410 6.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3567 -116.7674 -109.4694 -1.7370 5.0491 -6.0001

JOB |

Energies

Energy Value Units
SCF Done: -1441.95625553 Eh
Zero-point correction 0.181590 Eh
Thermal correction to Energy 0.198212 Eh
Thermal correction to Enthalpy 0.199156 Eh
Thermal correction to Gibbs Free Energy 0.134796 Eh
Sum of electronic and zero-point Energies -1441.774665 Eh
Sum of electronic and thermal Energies -1441.758044 Eh
Sum of electronic and thermal Enthalpies -1441.757100 Eh
Sum of electronic and thermal Free Energies -1441.821459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8147 5.5496 -1.6952 6.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6159 -113.6590 -111.4067 -0.0631 -6.0201 7.5490

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