GENERAL INFO

Title: 000234447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4S2
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: -1552.23248704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0024 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1002 -128.9982 -133.5270 26.7808 -0.0013 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1552.23249877 Eh
Zero-point correction 0.189992 Eh
Thermal correction to Energy 0.205858 Eh
Thermal correction to Enthalpy 0.206803 Eh
Thermal correction to Gibbs Free Energy 0.144234 Eh
Sum of electronic and zero-point Energies -1552.042507 Eh
Sum of electronic and thermal Energies -1552.026640 Eh
Sum of electronic and thermal Enthalpies -1552.025696 Eh
Sum of electronic and thermal Free Energies -1552.088265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0024 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0472 -128.0506 -133.5273 26.9034 -0.0013 -0.0005

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