GENERAL INFO

Title: 000198973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 1 O 4 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: -1482.08272857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2578 0.6325 0.5084 4.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3941 -94.9522 -123.6922 -7.5671 -1.5991 2.1527

JOB |

Energies

Energy Value Units
SCF Done: -1482.08265689 Eh
Zero-point correction 0.207555 Eh
Thermal correction to Energy 0.227343 Eh
Thermal correction to Enthalpy 0.228287 Eh
Thermal correction to Gibbs Free Energy 0.155777 Eh
Sum of electronic and zero-point Energies -1481.875102 Eh
Sum of electronic and thermal Energies -1481.855314 Eh
Sum of electronic and thermal Enthalpies -1481.854370 Eh
Sum of electronic and thermal Free Energies -1481.926880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2062 0.9734 -0.3938 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9022 -96.4800 -123.4586 10.2103 -1.0748 -2.1210

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