GENERAL INFO

Title: 000008447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 S 4
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: -2238.84626739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -5.2321 -0.0149 5.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4334 -141.0787 -146.9962 0.0319 -7.3741 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -2238.84626456 Eh
Zero-point correction 0.182250 Eh
Thermal correction to Energy 0.199670 Eh
Thermal correction to Enthalpy 0.200614 Eh
Thermal correction to Gibbs Free Energy 0.132730 Eh
Sum of electronic and zero-point Energies -2238.664015 Eh
Sum of electronic and thermal Energies -2238.646595 Eh
Sum of electronic and thermal Enthalpies -2238.645650 Eh
Sum of electronic and thermal Free Energies -2238.713535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -5.2321 -0.0013 5.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3985 -139.7971 -147.0311 0.0021 -7.2797 -0.0107

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