GENERAL INFO

Title: 000015438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 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: -1082.50256971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4256 3.3510 1.4024 7.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8350 -92.3252 -89.3719 -12.5847 3.4751 5.4607

JOB |

Energies

Energy Value Units
SCF Done: -1082.50250973 Eh
Zero-point correction 0.212853 Eh
Thermal correction to Energy 0.231329 Eh
Thermal correction to Enthalpy 0.232273 Eh
Thermal correction to Gibbs Free Energy 0.165188 Eh
Sum of electronic and zero-point Energies -1082.289657 Eh
Sum of electronic and thermal Energies -1082.271181 Eh
Sum of electronic and thermal Enthalpies -1082.270237 Eh
Sum of electronic and thermal Free Energies -1082.337322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0722 4.0581 1.0696 7.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4098 -86.5403 -96.4094 6.8011 8.3372 -4.5787

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