GENERAL INFO

Title: 000165212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 1 O 5 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: -1479.89526956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8988 -3.9238 1.6053 7.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4264 -107.8062 -105.3573 -4.9697 2.7161 4.9599

JOB |

Energies

Energy Value Units
SCF Done: -1479.89533285 Eh
Zero-point correction 0.178482 Eh
Thermal correction to Energy 0.196246 Eh
Thermal correction to Enthalpy 0.197190 Eh
Thermal correction to Gibbs Free Energy 0.129813 Eh
Sum of electronic and zero-point Energies -1479.716851 Eh
Sum of electronic and thermal Energies -1479.699087 Eh
Sum of electronic and thermal Enthalpies -1479.698143 Eh
Sum of electronic and thermal Free Energies -1479.765520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5873 4.3721 -1.5600 7.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6575 -104.3686 -106.5052 2.1974 -3.3226 4.6834

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