GENERAL INFO

Title: 000025836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -954.382598867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1786 -0.1851 0.0138 6.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1130 -95.1070 -84.1811 5.3128 -0.0214 0.1990

JOB |

Energies

Energy Value Units
SCF Done: -954.382617573 Eh
Zero-point correction 0.226405 Eh
Thermal correction to Energy 0.242854 Eh
Thermal correction to Enthalpy 0.243798 Eh
Thermal correction to Gibbs Free Energy 0.178611 Eh
Sum of electronic and zero-point Energies -954.156212 Eh
Sum of electronic and thermal Energies -954.139764 Eh
Sum of electronic and thermal Enthalpies -954.138820 Eh
Sum of electronic and thermal Free Energies -954.204007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1813 -0.0353 0.0033 6.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6732 -95.3781 -84.1773 6.1604 0.0137 -0.0003

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