GENERAL INFO

Title: 000275678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NS2
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: -1277.01069490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8439 -1.5966 -1.4963 2.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9106 -99.6758 -98.1203 -4.5975 -4.0222 -5.6689

JOB |

Energies

Energy Value Units
SCF Done: -1277.01060201 Eh
Zero-point correction 0.213101 Eh
Thermal correction to Energy 0.226110 Eh
Thermal correction to Enthalpy 0.227054 Eh
Thermal correction to Gibbs Free Energy 0.171296 Eh
Sum of electronic and zero-point Energies -1276.797501 Eh
Sum of electronic and thermal Energies -1276.784492 Eh
Sum of electronic and thermal Enthalpies -1276.783548 Eh
Sum of electronic and thermal Free Energies -1276.839306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7644 2.2478 0.1385 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8181 -103.2891 -93.2215 6.7811 -0.3779 -0.8032

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