GENERAL INFO

Title: 000101480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1086.81137345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1845 -5.4318 -3.0173 6.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5671 -109.0010 -108.3007 12.5874 -0.5722 -8.2829

JOB |

Energies

Energy Value Units
SCF Done: -1086.81134664 Eh
Zero-point correction 0.275240 Eh
Thermal correction to Energy 0.294080 Eh
Thermal correction to Enthalpy 0.295024 Eh
Thermal correction to Gibbs Free Energy 0.224391 Eh
Sum of electronic and zero-point Energies -1086.536106 Eh
Sum of electronic and thermal Energies -1086.517267 Eh
Sum of electronic and thermal Enthalpies -1086.516323 Eh
Sum of electronic and thermal Free Energies -1086.586956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6565 -5.5396 -2.7434 6.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9119 -112.2340 -106.8779 10.1553 -2.7967 -8.0958

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