GENERAL INFO

Title: 000203298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -971.395136602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4071 -0.8393 -0.1514 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1916 -88.1335 -96.6890 -1.1507 -0.7283 1.6790

JOB |

Energies

Energy Value Units
SCF Done: -971.395169585 Eh
Zero-point correction 0.224738 Eh
Thermal correction to Energy 0.239968 Eh
Thermal correction to Enthalpy 0.240913 Eh
Thermal correction to Gibbs Free Energy 0.178578 Eh
Sum of electronic and zero-point Energies -971.170432 Eh
Sum of electronic and thermal Energies -971.155201 Eh
Sum of electronic and thermal Enthalpies -971.154257 Eh
Sum of electronic and thermal Free Energies -971.216592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3911 0.9132 -0.0318 3.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4405 -87.7206 -96.9966 0.8143 0.7806 0.0770

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