GENERAL INFO

Title: 000036296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23885
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: -1440.94541603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 -3.5106 -0.2075 3.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4315 -101.1839 -109.6684 -7.8583 -0.6436 0.5595

JOB |

Energies

Energy Value Units
SCF Done: -1440.94541492 Eh
Zero-point correction 0.163010 Eh
Thermal correction to Energy 0.177953 Eh
Thermal correction to Enthalpy 0.178898 Eh
Thermal correction to Gibbs Free Energy 0.117504 Eh
Sum of electronic and zero-point Energies -1440.782405 Eh
Sum of electronic and thermal Energies -1440.767462 Eh
Sum of electronic and thermal Enthalpies -1440.766517 Eh
Sum of electronic and thermal Free Energies -1440.827911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -3.5172 -0.0015 3.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6657 -99.1729 -109.7077 6.6621 0.0332 0.0157

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