GENERAL INFO

Title: 000041137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 3 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: -1576.18901537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5469 1.5359 0.6136 8.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6806 -134.8017 -123.5050 -12.7127 -4.4133 5.6957

JOB |

Energies

Energy Value Units
SCF Done: -1576.18901780 Eh
Zero-point correction 0.192091 Eh
Thermal correction to Energy 0.208854 Eh
Thermal correction to Enthalpy 0.209798 Eh
Thermal correction to Gibbs Free Energy 0.146171 Eh
Sum of electronic and zero-point Energies -1575.996927 Eh
Sum of electronic and thermal Energies -1575.980164 Eh
Sum of electronic and thermal Enthalpies -1575.979219 Eh
Sum of electronic and thermal Free Energies -1576.042847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5416 1.5629 0.6183 8.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9667 -134.6940 -123.6546 -13.3890 -4.5125 5.7940

Report data Creative Commons License
This HTML file Creative Commons License