GENERAL INFO

Title: 000262186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N10O4S
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: -1944.60733178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 -6.8380 -0.0686 6.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4279 -207.6280 -199.0527 -0.2140 80.2847 0.0450

JOB |

Energies

Energy Value Units
SCF Done: -1944.60733599 Eh
Zero-point correction 0.436275 Eh
Thermal correction to Energy 0.470164 Eh
Thermal correction to Enthalpy 0.471108 Eh
Thermal correction to Gibbs Free Energy 0.364796 Eh
Sum of electronic and zero-point Energies -1944.171061 Eh
Sum of electronic and thermal Energies -1944.137172 Eh
Sum of electronic and thermal Enthalpies -1944.136228 Eh
Sum of electronic and thermal Free Energies -1944.242540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0256 -6.8382 0.0599 6.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5617 -209.5543 -200.9184 1.0386 79.2659 0.0226

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