GENERAL INFO

Title: 000195203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1649.99969705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 -4.3304 1.1052 4.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5752 -72.6071 -125.1422 -20.4529 -4.2848 -6.5259

JOB |

Energies

Energy Value Units
SCF Done: -1649.99959313 Eh
Zero-point correction 0.237267 Eh
Thermal correction to Energy 0.256946 Eh
Thermal correction to Enthalpy 0.257890 Eh
Thermal correction to Gibbs Free Energy 0.186432 Eh
Sum of electronic and zero-point Energies -1649.762327 Eh
Sum of electronic and thermal Energies -1649.742647 Eh
Sum of electronic and thermal Enthalpies -1649.741703 Eh
Sum of electronic and thermal Free Energies -1649.813161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0260 3.2579 -2.5056 5.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7115 -108.1546 -124.1989 5.5461 -11.5401 -6.5058

Report data Creative Commons License
This HTML file Creative Commons License