GENERAL INFO

Title: 000188949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117418
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: -1290.63780334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1561 -3.9895 -0.1979 3.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5963 -88.0190 -99.0331 0.5521 7.5488 0.2771

JOB |

Energies

Energy Value Units
SCF Done: -1290.63776471 Eh
Zero-point correction 0.156025 Eh
Thermal correction to Energy 0.168800 Eh
Thermal correction to Enthalpy 0.169744 Eh
Thermal correction to Gibbs Free Energy 0.112230 Eh
Sum of electronic and zero-point Energies -1290.481740 Eh
Sum of electronic and thermal Energies -1290.468965 Eh
Sum of electronic and thermal Enthalpies -1290.468020 Eh
Sum of electronic and thermal Free Energies -1290.525535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 3.9978 0.0343 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8238 -85.4698 -98.8440 -0.1042 -7.3808 0.0699

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