GENERAL INFO

Title: 000101801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82447
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: -1479.88023197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9586 -3.3001 -0.6099 5.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9326 -95.8200 -117.0340 12.1215 2.5873 0.6589

JOB |

Energies

Energy Value Units
SCF Done: -1479.88006988 Eh
Zero-point correction 0.179108 Eh
Thermal correction to Energy 0.196032 Eh
Thermal correction to Enthalpy 0.196976 Eh
Thermal correction to Gibbs Free Energy 0.132224 Eh
Sum of electronic and zero-point Energies -1479.700961 Eh
Sum of electronic and thermal Energies -1479.684038 Eh
Sum of electronic and thermal Enthalpies -1479.683093 Eh
Sum of electronic and thermal Free Energies -1479.747846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1706 -3.0891 -0.1189 5.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1652 -94.0849 -116.6192 -12.8074 2.2109 0.8612

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