GENERAL INFO

Title: 000178682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -2355.40092143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6220 -3.0118 -0.4619 5.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2882 -182.0309 -151.5314 -17.1563 5.9719 8.2726

JOB |

Energies

Energy Value Units
SCF Done: -2355.40086947 Eh
Zero-point correction 0.244651 Eh
Thermal correction to Energy 0.265587 Eh
Thermal correction to Enthalpy 0.266531 Eh
Thermal correction to Gibbs Free Energy 0.192335 Eh
Sum of electronic and zero-point Energies -2355.156218 Eh
Sum of electronic and thermal Energies -2355.135282 Eh
Sum of electronic and thermal Enthalpies -2355.134338 Eh
Sum of electronic and thermal Free Energies -2355.208534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 5.4941 0.3352 5.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5023 -147.5805 -150.7127 -3.0740 -8.3963 -1.3046

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