GENERAL INFO

Title: 000001137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1328.70001584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 3.7417 -0.4068 3.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0839 -97.6863 -82.9795 6.4835 -3.5335 1.1081

JOB |

Energies

Energy Value Units
SCF Done: -1328.70003129 Eh
Zero-point correction 0.162320 Eh
Thermal correction to Energy 0.176976 Eh
Thermal correction to Enthalpy 0.177921 Eh
Thermal correction to Gibbs Free Energy 0.117874 Eh
Sum of electronic and zero-point Energies -1328.537711 Eh
Sum of electronic and thermal Energies -1328.523055 Eh
Sum of electronic and thermal Enthalpies -1328.522111 Eh
Sum of electronic and thermal Free Energies -1328.582157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3501 -3.7867 0.2546 3.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3179 -97.7792 -82.9328 6.4259 2.0445 1.7438

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