GENERAL INFO

Title: 000178133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 3 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: -1084.87552145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1388 -0.3270 1.3760 5.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1309 -103.1177 -101.1787 -7.9863 -3.8527 -0.4550

JOB |

Energies

Energy Value Units
SCF Done: -1084.87549326 Eh
Zero-point correction 0.251534 Eh
Thermal correction to Energy 0.267637 Eh
Thermal correction to Enthalpy 0.268581 Eh
Thermal correction to Gibbs Free Energy 0.206417 Eh
Sum of electronic and zero-point Energies -1084.623959 Eh
Sum of electronic and thermal Energies -1084.607857 Eh
Sum of electronic and thermal Enthalpies -1084.606912 Eh
Sum of electronic and thermal Free Energies -1084.669077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1858 -0.5842 1.0804 5.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2417 -102.9025 -100.5633 -7.1555 -4.9010 -0.0998

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