GENERAL INFO

Title: 000178683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104444
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: -2355.39970978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9162 2.5607 0.0109 6.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3013 -185.5506 -151.3798 -15.3977 2.5591 5.1627

JOB |

Energies

Energy Value Units
SCF Done: -2355.39966786 Eh
Zero-point correction 0.244355 Eh
Thermal correction to Energy 0.265568 Eh
Thermal correction to Enthalpy 0.266512 Eh
Thermal correction to Gibbs Free Energy 0.189773 Eh
Sum of electronic and zero-point Energies -2355.155313 Eh
Sum of electronic and thermal Energies -2355.134100 Eh
Sum of electronic and thermal Enthalpies -2355.133156 Eh
Sum of electronic and thermal Free Energies -2355.209895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6338 -3.1344 0.0490 6.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1753 -180.7526 -151.4609 -20.2651 -3.1471 -5.1465

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