GENERAL INFO

Title: 000087000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 N 4 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: -2092.21159886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0947 -0.0045 1.0130 1.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9138 -221.4634 -194.7951 -1.0812 1.9519 -0.1954

JOB |

Energies

Energy Value Units
SCF Done: -2092.21159876 Eh
Zero-point correction 0.401906 Eh
Thermal correction to Energy 0.431143 Eh
Thermal correction to Enthalpy 0.432087 Eh
Thermal correction to Gibbs Free Energy 0.336509 Eh
Sum of electronic and zero-point Energies -2091.809692 Eh
Sum of electronic and thermal Energies -2091.780455 Eh
Sum of electronic and thermal Enthalpies -2091.779511 Eh
Sum of electronic and thermal Free Energies -2091.875090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 -1.0131 0.0011 1.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9008 -195.0754 -221.4748 -1.8801 0.0015 0.0059

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