GENERAL INFO

Title: 000072552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 2 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: -1595.61781553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0527 -0.0409 4.6498 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3000 -119.8168 -148.3703 23.4695 -0.0466 0.0867

JOB |

Energies

Energy Value Units
SCF Done: -1595.61768035 Eh
Zero-point correction 0.233118 Eh
Thermal correction to Energy 0.251032 Eh
Thermal correction to Enthalpy 0.251976 Eh
Thermal correction to Gibbs Free Energy 0.184789 Eh
Sum of electronic and zero-point Energies -1595.384562 Eh
Sum of electronic and thermal Energies -1595.366649 Eh
Sum of electronic and thermal Enthalpies -1595.365704 Eh
Sum of electronic and thermal Free Energies -1595.432891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 -4.6496 0.0241 4.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1107 -147.4964 -129.0099 -0.3232 20.3842 -0.1183

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