GENERAL INFO

Title: 000104371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 4 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: -1103.34301239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7865 0.4670 -0.0867 1.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6420 -88.4458 -100.3811 -6.9431 -10.0821 -1.3969

JOB |

Energies

Energy Value Units
SCF Done: -1103.34303109 Eh
Zero-point correction 0.212406 Eh
Thermal correction to Energy 0.229153 Eh
Thermal correction to Enthalpy 0.230097 Eh
Thermal correction to Gibbs Free Energy 0.164834 Eh
Sum of electronic and zero-point Energies -1103.130625 Eh
Sum of electronic and thermal Energies -1103.113878 Eh
Sum of electronic and thermal Enthalpies -1103.112934 Eh
Sum of electronic and thermal Free Energies -1103.178197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7845 -0.4787 0.0526 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5565 -88.3459 -101.0244 5.3501 11.5417 0.4419

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