GENERAL INFO

Title: 000226437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2S7
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: -3168.78220148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1474 -8.4115 0.0287 8.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5834 -151.6889 -159.6347 0.1912 -8.2049 -0.2117

JOB |

Energies

Energy Value Units
SCF Done: -3168.78229329 Eh
Zero-point correction 0.187455 Eh
Thermal correction to Energy 0.210252 Eh
Thermal correction to Enthalpy 0.211197 Eh
Thermal correction to Gibbs Free Energy 0.131646 Eh
Sum of electronic and zero-point Energies -3168.594838 Eh
Sum of electronic and thermal Energies -3168.572041 Eh
Sum of electronic and thermal Enthalpies -3168.571097 Eh
Sum of electronic and thermal Free Energies -3168.650648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4123 0.0011 -0.0039 8.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2334 -154.4616 -146.7518 -0.0018 0.0277 11.5755

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