GENERAL INFO

Title: 000113255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 6 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1781.96697724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0848 -1.9911 0.3892 4.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5846 -153.8273 -159.0063 -25.1733 4.0692 -1.5695

JOB |

Energies

Energy Value Units
SCF Done: -1781.96692392 Eh
Zero-point correction 0.338293 Eh
Thermal correction to Energy 0.364783 Eh
Thermal correction to Enthalpy 0.365728 Eh
Thermal correction to Gibbs Free Energy 0.277094 Eh
Sum of electronic and zero-point Energies -1781.628631 Eh
Sum of electronic and thermal Energies -1781.602141 Eh
Sum of electronic and thermal Enthalpies -1781.601196 Eh
Sum of electronic and thermal Free Energies -1781.689830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9701 -2.2431 0.0535 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7474 -151.4147 -159.2952 -28.5321 -0.0345 -0.3234

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