GENERAL INFO

Title: 000258245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O8S2
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: -2312.31732129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 9.5789 -0.0026 9.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3683 -199.7469 -229.8383 0.0145 16.4749 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -2312.31724004 Eh
Zero-point correction 0.371048 Eh
Thermal correction to Energy 0.402288 Eh
Thermal correction to Enthalpy 0.403232 Eh
Thermal correction to Gibbs Free Energy 0.302329 Eh
Sum of electronic and zero-point Energies -2311.946192 Eh
Sum of electronic and thermal Energies -2311.914952 Eh
Sum of electronic and thermal Enthalpies -2311.914008 Eh
Sum of electronic and thermal Free Energies -2312.014911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 9.5788 -0.0038 9.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5463 -198.3759 -226.6591 0.0178 18.7532 -0.0128

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