GENERAL INFO

Title: 000141745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 1 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: -895.266196244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7451 3.1529 -2.0251 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4785 -77.9914 -77.5715 -4.1282 8.0284 -1.1789

JOB |

Energies

Energy Value Units
SCF Done: -895.266143511 Eh
Zero-point correction 0.216053 Eh
Thermal correction to Energy 0.227959 Eh
Thermal correction to Enthalpy 0.228903 Eh
Thermal correction to Gibbs Free Energy 0.175911 Eh
Sum of electronic and zero-point Energies -895.050090 Eh
Sum of electronic and thermal Energies -895.038185 Eh
Sum of electronic and thermal Enthalpies -895.037241 Eh
Sum of electronic and thermal Free Energies -895.090232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3368 3.4058 0.1641 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4051 -74.2437 -78.0625 -0.8206 0.4830 -2.2156

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