GENERAL INFO

Title: 000014560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -1350.01598817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8265 1.3512 1.4690 2.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3642 -84.5937 -100.7483 -3.2104 9.1122 -4.1222

JOB |

Energies

Energy Value Units
SCF Done: -1350.01598913 Eh
Zero-point correction 0.186388 Eh
Thermal correction to Energy 0.201771 Eh
Thermal correction to Enthalpy 0.202715 Eh
Thermal correction to Gibbs Free Energy 0.141103 Eh
Sum of electronic and zero-point Energies -1349.829601 Eh
Sum of electronic and thermal Energies -1349.814218 Eh
Sum of electronic and thermal Enthalpies -1349.813274 Eh
Sum of electronic and thermal Free Energies -1349.874886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6914 1.1695 1.7585 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1678 -83.4729 -98.6536 -3.1920 8.1371 -2.6355

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