GENERAL INFO

Title: 000201071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 1 O 3 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: -1329.61868049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5630 -3.6671 -1.2397 8.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5961 -95.8943 -99.0607 -9.7568 -1.7005 -5.0782

JOB |

Energies

Energy Value Units
SCF Done: -1329.61855311 Eh
Zero-point correction 0.171170 Eh
Thermal correction to Energy 0.186412 Eh
Thermal correction to Enthalpy 0.187356 Eh
Thermal correction to Gibbs Free Energy 0.126376 Eh
Sum of electronic and zero-point Energies -1329.447383 Eh
Sum of electronic and thermal Energies -1329.432141 Eh
Sum of electronic and thermal Enthalpies -1329.431197 Eh
Sum of electronic and thermal Free Energies -1329.492178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3920 -4.1755 -0.3092 8.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2745 -97.4614 -95.8944 -8.1988 1.2989 -4.5811

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