GENERAL INFO

Title: 000065093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 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: -1290.63962171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -2.7275 -0.0024 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9964 -93.2527 -89.8302 -0.0033 -11.5892 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1290.63963860 Eh
Zero-point correction 0.155992 Eh
Thermal correction to Energy 0.168535 Eh
Thermal correction to Enthalpy 0.169479 Eh
Thermal correction to Gibbs Free Energy 0.114075 Eh
Sum of electronic and zero-point Energies -1290.483647 Eh
Sum of electronic and thermal Energies -1290.471103 Eh
Sum of electronic and thermal Enthalpies -1290.470159 Eh
Sum of electronic and thermal Free Energies -1290.525564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.7274 -0.0010 2.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1687 -92.3437 -94.6577 -0.0043 -5.4539 0.0000

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