GENERAL INFO

Title: 000066998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 O 6 P 1 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: -1556.11532752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4109 -2.9216 -1.0085 4.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5616 -110.6195 -119.2668 5.5598 -29.2052 -1.3004

JOB |

Energies

Energy Value Units
SCF Done: -1556.11532328 Eh
Zero-point correction 0.201868 Eh
Thermal correction to Energy 0.222497 Eh
Thermal correction to Enthalpy 0.223442 Eh
Thermal correction to Gibbs Free Energy 0.149011 Eh
Sum of electronic and zero-point Energies -1555.913455 Eh
Sum of electronic and thermal Energies -1555.892826 Eh
Sum of electronic and thermal Enthalpies -1555.891882 Eh
Sum of electronic and thermal Free Energies -1555.966312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5174 -2.8269 0.9090 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7520 -109.4970 -120.7706 -5.2378 -28.8957 1.7990

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