GENERAL INFO

Title: 000018771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 N 2 O 2 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: -1590.70334297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9310 0.0002 -0.8806 7.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2362 -145.6298 -129.0154 -0.0007 -15.1397 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1590.70334311 Eh
Zero-point correction 0.139532 Eh
Thermal correction to Energy 0.156395 Eh
Thermal correction to Enthalpy 0.157339 Eh
Thermal correction to Gibbs Free Energy 0.093778 Eh
Sum of electronic and zero-point Energies -1590.563811 Eh
Sum of electronic and thermal Energies -1590.546948 Eh
Sum of electronic and thermal Enthalpies -1590.546004 Eh
Sum of electronic and thermal Free Energies -1590.609566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9063 0.0000 -1.0808 7.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4747 -145.6299 -130.0249 -0.0005 -15.8614 -0.0006

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