GENERAL INFO

Title: 000225369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134719
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: -2010.72764331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.0439 10.1102 10.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2220 -183.1723 -174.8542 78.1635 0.3142 -0.1356

JOB |

Energies

Energy Value Units
SCF Done: -2010.72764491 Eh
Zero-point correction 0.335026 Eh
Thermal correction to Energy 0.363135 Eh
Thermal correction to Enthalpy 0.364080 Eh
Thermal correction to Gibbs Free Energy 0.272186 Eh
Sum of electronic and zero-point Energies -2010.392619 Eh
Sum of electronic and thermal Energies -2010.364510 Eh
Sum of electronic and thermal Enthalpies -2010.363565 Eh
Sum of electronic and thermal Free Energies -2010.455458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 0.0023 -10.1104 10.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7288 -180.6649 -174.2458 -78.8270 -0.0205 0.0015

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