GENERAL INFO

Title: 000046432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: -879.216737547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0083 -0.1666 1.5165 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6405 -76.9932 -84.4852 5.9784 5.0847 -7.0670

JOB |

Energies

Energy Value Units
SCF Done: -879.216675874 Eh
Zero-point correction 0.221688 Eh
Thermal correction to Energy 0.236932 Eh
Thermal correction to Enthalpy 0.237876 Eh
Thermal correction to Gibbs Free Energy 0.178982 Eh
Sum of electronic and zero-point Energies -878.994988 Eh
Sum of electronic and thermal Energies -878.979744 Eh
Sum of electronic and thermal Enthalpies -878.978800 Eh
Sum of electronic and thermal Free Energies -879.037694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1227 -0.1203 -1.4382 1.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8142 -77.6568 -84.7388 -6.4003 5.0248 6.9250

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