GENERAL INFO

Title: 000056805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 O 3 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: -1856.10718426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7418 -0.5489 -0.8051 5.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5265 -183.2136 -159.4145 -20.8946 6.3317 6.8671

JOB |

Energies

Energy Value Units
SCF Done: -1856.10719365 Eh
Zero-point correction 0.256536 Eh
Thermal correction to Energy 0.278566 Eh
Thermal correction to Enthalpy 0.279510 Eh
Thermal correction to Gibbs Free Energy 0.201404 Eh
Sum of electronic and zero-point Energies -1855.850658 Eh
Sum of electronic and thermal Energies -1855.828628 Eh
Sum of electronic and thermal Enthalpies -1855.827684 Eh
Sum of electronic and thermal Free Energies -1855.905790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3175 2.0740 1.1595 5.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0671 -168.1663 -157.4669 28.2350 -0.3211 0.5775

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