GENERAL INFO

Title: 000234954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4S2
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: -1553.48751402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0093 0.7320 3.1405 6.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6609 -122.2999 -138.2494 14.2921 7.0842 4.4099

JOB |

Energies

Energy Value Units
SCF Done: -1553.48749883 Eh
Zero-point correction 0.214746 Eh
Thermal correction to Energy 0.230685 Eh
Thermal correction to Enthalpy 0.231629 Eh
Thermal correction to Gibbs Free Energy 0.169624 Eh
Sum of electronic and zero-point Energies -1553.272753 Eh
Sum of electronic and thermal Energies -1553.256814 Eh
Sum of electronic and thermal Enthalpies -1553.255870 Eh
Sum of electronic and thermal Free Energies -1553.317875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2733 2.5409 -0.8408 6.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7229 -121.9540 -136.2638 -13.3945 0.8857 2.6354

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