GENERAL INFO

Title: 000273258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3OS2
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: -1347.35248885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4871 -0.0993 -0.2379 4.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6824 -86.9711 -98.7783 11.4551 -3.8937 -1.8008

JOB |

Energies

Energy Value Units
SCF Done: -1347.35248133 Eh
Zero-point correction 0.207157 Eh
Thermal correction to Energy 0.223481 Eh
Thermal correction to Enthalpy 0.224425 Eh
Thermal correction to Gibbs Free Energy 0.160477 Eh
Sum of electronic and zero-point Energies -1347.145325 Eh
Sum of electronic and thermal Energies -1347.129001 Eh
Sum of electronic and thermal Enthalpies -1347.128057 Eh
Sum of electronic and thermal Free Energies -1347.192004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4455 0.5890 -0.3041 4.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5454 -91.0483 -98.9998 16.7470 -1.2127 1.1905

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