GENERAL INFO

Title: 000047305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1440.92948233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4909 -0.3542 0.0581 1.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2731 -108.6208 -109.8655 -12.7350 1.0904 0.1349

JOB |

Energies

Energy Value Units
SCF Done: -1440.92947434 Eh
Zero-point correction 0.162426 Eh
Thermal correction to Energy 0.177491 Eh
Thermal correction to Enthalpy 0.178435 Eh
Thermal correction to Gibbs Free Energy 0.116564 Eh
Sum of electronic and zero-point Energies -1440.767048 Eh
Sum of electronic and thermal Energies -1440.751983 Eh
Sum of electronic and thermal Enthalpies -1440.751039 Eh
Sum of electronic and thermal Free Energies -1440.812910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4913 0.3565 0.0012 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2609 -108.4807 -109.8247 -12.3799 -0.0547 -0.0837

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