GENERAL INFO

Title: 000076508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 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: -878.305004493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 1.2671 -0.7131 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6653 -81.9543 -74.1013 -9.3061 0.4288 -5.3716

JOB |

Energies

Energy Value Units
SCF Done: -878.304975501 Eh
Zero-point correction 0.216368 Eh
Thermal correction to Energy 0.231157 Eh
Thermal correction to Enthalpy 0.232101 Eh
Thermal correction to Gibbs Free Energy 0.171957 Eh
Sum of electronic and zero-point Energies -878.088607 Eh
Sum of electronic and thermal Energies -878.073819 Eh
Sum of electronic and thermal Enthalpies -878.072874 Eh
Sum of electronic and thermal Free Energies -878.133019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3707 -1.3006 0.6027 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3379 -78.7321 -74.8216 11.7851 1.9492 -5.2943

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