GENERAL INFO

Title: 000004340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1065.41644456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4468 3.8593 2.0559 5.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3766 -93.0853 -91.2207 7.3498 5.9986 7.7881

JOB |

Energies

Energy Value Units
SCF Done: -1065.41642691 Eh
Zero-point correction 0.209445 Eh
Thermal correction to Energy 0.224222 Eh
Thermal correction to Enthalpy 0.225166 Eh
Thermal correction to Gibbs Free Energy 0.168075 Eh
Sum of electronic and zero-point Energies -1065.206982 Eh
Sum of electronic and thermal Energies -1065.192205 Eh
Sum of electronic and thermal Enthalpies -1065.191261 Eh
Sum of electronic and thermal Free Energies -1065.248352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0781 4.0218 -2.1489 5.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6447 -93.9568 -90.9942 -5.9388 7.5294 -6.9556

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