GENERAL INFO

Title: 000224560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N6O4S2
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: -2002.37091444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1716 -3.9612 -1.0038 4.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0188 -156.7871 -174.0218 5.6141 -25.0260 -15.9028

JOB |

Energies

Energy Value Units
SCF Done: -2002.37088007 Eh
Zero-point correction 0.260720 Eh
Thermal correction to Energy 0.285624 Eh
Thermal correction to Enthalpy 0.286568 Eh
Thermal correction to Gibbs Free Energy 0.201089 Eh
Sum of electronic and zero-point Energies -2002.110161 Eh
Sum of electronic and thermal Energies -2002.085256 Eh
Sum of electronic and thermal Enthalpies -2002.084312 Eh
Sum of electronic and thermal Free Energies -2002.169791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3244 3.6975 -2.4463 4.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8181 -139.3351 -180.6864 6.3180 18.1448 9.3702

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