GENERAL INFO

Title: 000144795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 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: -1553.33169265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 1.6229 -0.0243 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9583 -129.1722 -124.6378 -0.0197 0.0000 0.2845

JOB |

Energies

Energy Value Units
SCF Done: -1553.33170458 Eh
Zero-point correction 0.208428 Eh
Thermal correction to Energy 0.225676 Eh
Thermal correction to Enthalpy 0.226620 Eh
Thermal correction to Gibbs Free Energy 0.159345 Eh
Sum of electronic and zero-point Energies -1553.123276 Eh
Sum of electronic and thermal Energies -1553.106029 Eh
Sum of electronic and thermal Enthalpies -1553.105084 Eh
Sum of electronic and thermal Free Energies -1553.172360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.1485 -1.6162 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9580 -124.6323 -128.7550 -0.0009 -0.0109 -0.2062

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