GENERAL INFO

Title: 000235418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O4S2
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: -2011.16374570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 10.2820 -0.0007 10.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2161 -162.1840 -178.3646 0.0015 15.3548 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2011.16375921 Eh
Zero-point correction 0.342791 Eh
Thermal correction to Energy 0.370053 Eh
Thermal correction to Enthalpy 0.370997 Eh
Thermal correction to Gibbs Free Energy 0.280947 Eh
Sum of electronic and zero-point Energies -2010.820968 Eh
Sum of electronic and thermal Energies -2010.793706 Eh
Sum of electronic and thermal Enthalpies -2010.792762 Eh
Sum of electronic and thermal Free Energies -2010.882812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 10.2820 0.0009 10.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4107 -163.0405 -179.1697 0.0002 12.7800 0.0021

Report data Creative Commons License
This HTML file Creative Commons License