GENERAL INFO

Title: 000020779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 7 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1054.06224130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0748 0.8543 -0.4027 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2133 -63.7321 -92.0871 -8.6215 -0.3085 -2.0598

JOB |

Energies

Energy Value Units
SCF Done: -1054.06226852 Eh
Zero-point correction 0.207186 Eh
Thermal correction to Energy 0.221455 Eh
Thermal correction to Enthalpy 0.222399 Eh
Thermal correction to Gibbs Free Energy 0.165788 Eh
Sum of electronic and zero-point Energies -1053.855082 Eh
Sum of electronic and thermal Energies -1053.840813 Eh
Sum of electronic and thermal Enthalpies -1053.839869 Eh
Sum of electronic and thermal Free Energies -1053.896481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6718 -1.4719 -0.0609 3.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1226 -59.8573 -92.2702 7.3536 -0.2904 -0.5023

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