GENERAL INFO

Title: 000035271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 3 N 4 S 1
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: -2381.37604528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5048 2.0623 -0.0011 2.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3827 -135.4794 -125.7017 -19.9466 0.0084 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -2381.37607602 Eh
Zero-point correction 0.158219 Eh
Thermal correction to Energy 0.173576 Eh
Thermal correction to Enthalpy 0.174520 Eh
Thermal correction to Gibbs Free Energy 0.113964 Eh
Sum of electronic and zero-point Energies -2381.217857 Eh
Sum of electronic and thermal Energies -2381.202500 Eh
Sum of electronic and thermal Enthalpies -2381.201556 Eh
Sum of electronic and thermal Free Energies -2381.262112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0696 2.1224 -0.0007 2.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6958 -122.0001 -125.7038 23.4509 -0.0120 0.0125

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