GENERAL INFO

Title: 000116338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -1475.18978855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 6.8248 -4.5971 8.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3670 -108.3337 -107.9838 -0.1517 0.6566 -7.1178

JOB |

Energies

Energy Value Units
SCF Done: -1475.18974090 Eh
Zero-point correction 0.250983 Eh
Thermal correction to Energy 0.271272 Eh
Thermal correction to Enthalpy 0.272217 Eh
Thermal correction to Gibbs Free Energy 0.195259 Eh
Sum of electronic and zero-point Energies -1474.938757 Eh
Sum of electronic and thermal Energies -1474.918469 Eh
Sum of electronic and thermal Enthalpies -1474.917524 Eh
Sum of electronic and thermal Free Energies -1474.994482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1209 -7.8014 -2.6153 8.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3860 -107.6964 -110.9094 0.7937 -0.9547 6.7797

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