GENERAL INFO

Title: 000113981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.566248043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9988 0.9096 -2.1460 3.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0470 -77.8407 -76.4961 3.9729 -7.3026 1.7675

JOB |

Energies

Energy Value Units
SCF Done: -838.566260323 Eh
Zero-point correction 0.239720 Eh
Thermal correction to Energy 0.254668 Eh
Thermal correction to Enthalpy 0.255612 Eh
Thermal correction to Gibbs Free Energy 0.196589 Eh
Sum of electronic and zero-point Energies -838.326540 Eh
Sum of electronic and thermal Energies -838.311592 Eh
Sum of electronic and thermal Enthalpies -838.310648 Eh
Sum of electronic and thermal Free Energies -838.369671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9811 1.7722 1.5379 3.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6595 -74.4665 -79.1580 6.2578 5.4323 -0.5926

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