GENERAL INFO

Title: 000092340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -955.540735754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9846 4.6051 -4.1102 7.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5393 -88.5803 -90.5891 -8.1643 9.8018 2.2123

JOB |

Energies

Energy Value Units
SCF Done: -955.540715774 Eh
Zero-point correction 0.251946 Eh
Thermal correction to Energy 0.267123 Eh
Thermal correction to Enthalpy 0.268067 Eh
Thermal correction to Gibbs Free Energy 0.207976 Eh
Sum of electronic and zero-point Energies -955.288770 Eh
Sum of electronic and thermal Energies -955.273593 Eh
Sum of electronic and thermal Enthalpies -955.272649 Eh
Sum of electronic and thermal Free Energies -955.332740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7802 -4.6417 -4.3077 7.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6716 -90.7893 -89.8643 -7.2589 -9.5182 -3.0294

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