GENERAL INFO

Title: 000074141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42715
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: -838.562911555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 -1.9562 -1.5582 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6313 -71.2676 -78.5548 -3.5901 -2.9758 -4.1895

JOB |

Energies

Energy Value Units
SCF Done: -838.562889673 Eh
Zero-point correction 0.240998 Eh
Thermal correction to Energy 0.256439 Eh
Thermal correction to Enthalpy 0.257383 Eh
Thermal correction to Gibbs Free Energy 0.196668 Eh
Sum of electronic and zero-point Energies -838.321892 Eh
Sum of electronic and thermal Energies -838.306451 Eh
Sum of electronic and thermal Enthalpies -838.305507 Eh
Sum of electronic and thermal Free Energies -838.366222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1105 -1.8685 1.9964 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6608 -68.8069 -78.3891 -1.0585 -4.3776 -0.7449

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