GENERAL INFO

Title: 000085321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 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: -1008.37896731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0700 -0.1496 1.6515 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4248 -83.5159 -100.8257 -3.8235 6.8911 -7.0374

JOB |

Energies

Energy Value Units
SCF Done: -1008.37889974 Eh
Zero-point correction 0.215682 Eh
Thermal correction to Energy 0.231658 Eh
Thermal correction to Enthalpy 0.232602 Eh
Thermal correction to Gibbs Free Energy 0.171880 Eh
Sum of electronic and zero-point Energies -1008.163218 Eh
Sum of electronic and thermal Energies -1008.147242 Eh
Sum of electronic and thermal Enthalpies -1008.146298 Eh
Sum of electronic and thermal Free Energies -1008.207019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1641 -0.8039 1.3057 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0334 -82.3817 -100.1955 -3.3381 8.7093 -2.9706

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