GENERAL INFO

Title: 000041194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 O 7 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: -1668.23309532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5831 -0.9344 -0.7744 6.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6526 -110.9405 -130.6481 -4.6998 3.0360 -3.2649

JOB |

Energies

Energy Value Units
SCF Done: -1668.23302459 Eh
Zero-point correction 0.192091 Eh
Thermal correction to Energy 0.213037 Eh
Thermal correction to Enthalpy 0.213981 Eh
Thermal correction to Gibbs Free Energy 0.138369 Eh
Sum of electronic and zero-point Energies -1668.040934 Eh
Sum of electronic and thermal Energies -1668.019988 Eh
Sum of electronic and thermal Enthalpies -1668.019044 Eh
Sum of electronic and thermal Free Energies -1668.094655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6111 -0.7774 0.7020 6.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3017 -110.5758 -131.0642 5.2732 3.8778 1.8401

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