GENERAL INFO

Title: 000088445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 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: -744.046291045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3948 -1.0383 0.2216 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0318 -65.0055 -66.9482 9.0141 -1.3189 -2.6096

JOB |

Energies

Energy Value Units
SCF Done: -744.046273739 Eh
Zero-point correction 0.197196 Eh
Thermal correction to Energy 0.209535 Eh
Thermal correction to Enthalpy 0.210479 Eh
Thermal correction to Gibbs Free Energy 0.157075 Eh
Sum of electronic and zero-point Energies -743.849078 Eh
Sum of electronic and thermal Energies -743.836739 Eh
Sum of electronic and thermal Enthalpies -743.835795 Eh
Sum of electronic and thermal Free Energies -743.889199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3404 -0.9889 0.5450 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9552 -67.4308 -65.6775 8.0933 -3.7355 -2.2095

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