GENERAL INFO

Title: 000130706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 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: -1900.46052918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8140 -0.5563 0.2497 3.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1251 -172.9604 -159.0155 31.4702 -3.8808 -4.3331

JOB |

Energies

Energy Value Units
SCF Done: -1900.46053752 Eh
Zero-point correction 0.306049 Eh
Thermal correction to Energy 0.330986 Eh
Thermal correction to Enthalpy 0.331930 Eh
Thermal correction to Gibbs Free Energy 0.247593 Eh
Sum of electronic and zero-point Energies -1900.154488 Eh
Sum of electronic and thermal Energies -1900.129551 Eh
Sum of electronic and thermal Enthalpies -1900.128607 Eh
Sum of electronic and thermal Free Energies -1900.212945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8102 -0.5858 0.2394 3.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1002 -172.8128 -159.4702 31.2220 -2.4086 -4.8088

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