GENERAL INFO

Title: 000237937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3S2
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: -1350.75155819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.2451 0.0029 3.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5990 -98.2844 -108.9829 0.0021 -0.0023 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1350.75155818 Eh
Zero-point correction 0.259557 Eh
Thermal correction to Energy 0.276123 Eh
Thermal correction to Enthalpy 0.277067 Eh
Thermal correction to Gibbs Free Energy 0.213842 Eh
Sum of electronic and zero-point Energies -1350.492001 Eh
Sum of electronic and thermal Energies -1350.475435 Eh
Sum of electronic and thermal Enthalpies -1350.474491 Eh
Sum of electronic and thermal Free Energies -1350.537716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2451 0.0010 3.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5990 -97.5011 -108.9829 0.0000 -0.0010 -0.0056

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