GENERAL INFO

Title: 000058413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.831718126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5021 6.6404 -2.1340 10.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1418 -33.4142 -57.3104 17.9580 -7.0453 -18.5588

JOB |

Energies

Energy Value Units
SCF Done: -858.831752754 Eh
Zero-point correction 0.242821 Eh
Thermal correction to Energy 0.258417 Eh
Thermal correction to Enthalpy 0.259361 Eh
Thermal correction to Gibbs Free Energy 0.196638 Eh
Sum of electronic and zero-point Energies -858.588932 Eh
Sum of electronic and thermal Energies -858.573336 Eh
Sum of electronic and thermal Enthalpies -858.572392 Eh
Sum of electronic and thermal Free Energies -858.635115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8268 4.3454 -1.2467 5.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4404 -63.0183 -68.3348 -0.3511 1.7687 -1.0194

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