GENERAL INFO

Title: 000165631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1440.64169252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6654 2.7993 -1.6622 7.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0907 -103.5519 -98.5584 9.4486 1.2832 3.5365

JOB |

Energies

Energy Value Units
SCF Done: -1440.64155920 Eh
Zero-point correction 0.151124 Eh
Thermal correction to Energy 0.167298 Eh
Thermal correction to Enthalpy 0.168243 Eh
Thermal correction to Gibbs Free Energy 0.104741 Eh
Sum of electronic and zero-point Energies -1440.490435 Eh
Sum of electronic and thermal Energies -1440.474261 Eh
Sum of electronic and thermal Enthalpies -1440.473317 Eh
Sum of electronic and thermal Free Energies -1440.536818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4793 3.3352 -1.3864 7.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3676 -99.0808 -99.5505 7.3886 -0.8828 4.3554

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